CAS RN: 298202-25-2
IRBP (1-20), human
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251011 | 1mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS298202-25-2
- Purity/Analytical Methods: >99.0%
298202-25-2 / (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
Basic Information
CAS
298202-25-2
Multi CAS
Yes
Molecular Formula
C101H164N24O28S
Molecular Weight
2194.600000
Exact Mass
2194.190117
InChI
InChI=1S/C100H162N24O28S/c1-17-60(83(134)111-65(38-51(4)5)88(139)116-71(44-78(129)130)93(144)109-62(32-36-153-16)84(135)106-56(14)82(133)108-61(27-21-22-33-101)85(136)121-80(55(12)13)97(148)117-68(41-54(10)11)89(140)112-67(40-53(8)9)90(141)119-72(100(151)152)45-79(131)132)107-86(137)64(37-50(2)3)114-94(145)73(48-125)120-95(146)75-29-24-35-124(75)99(150)63(30-31-76(103)127)110-91(142)69(42-58-25-19-18-20-26-58)115-87(138)66(39-52(6)7)113-92(143)70(43-59-47-104-49-105-59)118-98(149)81(57(15)126)122-96(147)74-28-23-34-123(74)77(128)46-102/h18-20,25-26,47,49-57,60-75,80-81,125-126H,17,21-24,27-46,48,101-102H2,1-16H3,(H2,103,127)(H,104,105)(H,106,135)(H,107,137)(H,108,133)(H,109,144)(H,110,142)(H,111,134)(H,112,140)(H,113,143)(H,114,145)(H,115,138)(H,116,139)(H,117,148)(H,118,149)(H,119,141)(H,120,146)(H,121,136)(H,122,147)(H,129,130)(H,131,132)(H,151,152)/t56-,57+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,80-,81-/m0/s1
InChIKey
SZDZCOAPFHTFJS-YPHDJVENSA-N
Computed Properties
Structural Parameters
Heavy atom count
154
Aromatic heavy atom count
11
Fraction Csp3
0.68
Rotatable bonds
69
H-bond acceptors
29
H-bond donors
26
Molar refractivity
561.65
TPSA
811.49
LogP / Solubility
WLOGP
-4.51
MLOGP
-3.73
XLogP3
-4.2
Consensus LogP
-4.15
Log S (ESOL)
-6.11
Class (ESOL)
Insoluble
Log S (Ali)
-14.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.47
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)
-19.31
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
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