[email protected]
CAS 150671-04-8 CERATOTOXIN A molecular structure lightbox
CAS RN: 150671-04-8

CERATOTOXIN A

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250930 1mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS150671-04-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

150671-04-8 / 1-[2-[2-[2-[[6-amino-2-[2-[[2-[[1-[2-[2-[[2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[2-[[2-[[1-[2-[2-[[6-amino-2-[[6-amino-2-[[2-[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoylamino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]propanoylamino]hexanoyl]amino]propanoylamino]propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

Standard CAS: 150671-04-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
150671-04-8
Multi CAS
No
Molecular Formula
C135H243N35O32
Molecular Weight
2868.600000
Exact Mass
2867.849696
SMILES
CCC(C)C(C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(C(C)CC)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(C(C)CC)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C3CCCN3C(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)CNC(=O)C(C(C)CC)NC(=O)C(CO)N
InChI
InChI=1S/C135H243N35O32/c1-26-76(15)105(164-116(182)87(142)69-171)127(193)144-68-103(174)153-98(70-172)124(190)148-82(21)112(178)159-94(63-71(5)6)123(189)158-92(49-34-40-58-140)120(186)156-90(47-32-38-56-138)118(184)147-83(22)114(180)160-95(64-72(7)8)132(198)168-60-42-51-99(168)125(191)163-104(75(13)14)129(195)149-84(23)110(176)155-91(48-33-39-57-139)119(185)157-93(50-35-41-59-141)122(188)165-106(77(16)27-2)128(194)143-67-102(173)152-88(45-30-36-54-136)121(187)166-107(78(17)28-3)130(196)151-86(25)115(181)161-96(65-73(9)10)133(199)169-61-43-52-100(169)126(192)167-108(79(18)29-4)131(197)150-85(24)111(177)154-89(46-31-37-55-137)117(183)146-80(19)109(175)145-81(20)113(179)162-97(66-74(11)12)134(200)170-62-44-53-101(170)135(201)202/h71-101,104-108,171-172H,26-70,136-142H2,1-25H3,(H,143,194)(H,144,193)(H,145,175)(H,146,183)(H,147,184)(H,148,190)(H,149,195)(H,150,197)(H,151,196)(H,152,173)(H,153,174)(H,154,177)(H,155,176)(H,156,186)(H,157,185)(H,158,189)(H,159,178)(H,160,180)(H,161,181)(H,162,179)(H,163,191)(H,164,182)(H,165,188)(H,166,187)(H,167,192)(H,201,202)
InChIKey
KQXGJUOSTKVDEE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
202
Fraction Csp3
0.79
Rotatable bonds
97
H-bond acceptors
38
H-bond donors
35
Molar refractivity
752.04
TPSA
1048.33

LogP / Solubility

WLOGP
-6.32
MLOGP
-5.24
XLogP3
-2
Consensus LogP
-4.52
Log S (ESOL)
-7.24
Class (ESOL)
Insoluble
Log S (Ali)
-18.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-24.7
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-24.71

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

Customers Also Viewed

Get In Touch

Contact Us