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CAS 71977-09-8 SUBSTANCE P molecular structure lightbox
CAS RN: 71977-09-8

SUBSTANCE P

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260618 5mg / 10mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS71977-09-8
  • Purity/Analytical Methods: >99.0%
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71977-09-8 / 2-[[2-[[2-[[2-[[2-[[5-amino-2-[[5-amino-2-[[1-[6-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid

Standard CAS: 71977-09-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
71977-09-8
Multi CAS
Yes
Molecular Formula
C63H97N17O14S
Molecular Weight
1348.600000
Exact Mass
1347.712162
InChI
InChI=1S/C63H97N17O14S/c1-37(2)33-45(56(87)76-44(62(93)94)27-32-95-3)72-52(83)36-71-53(84)46(34-38-15-6-4-7-16-38)77-57(88)47(35-39-17-8-5-9-18-39)78-55(86)41(23-25-50(66)81)73-54(85)42(24-26-51(67)82)74-58(89)49-22-14-31-80(49)61(92)43(20-10-11-28-64)75-59(90)48-21-13-30-79(48)60(91)40(65)19-12-29-70-63(68)69/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,81)(H2,67,82)(H,71,84)(H,72,83)(H,73,85)(H,74,89)(H,75,90)(H,76,87)(H,77,88)(H,78,86)(H,93,94)(H4,68,69,70)
InChIKey
XHWDVRRNQHMAPE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
95
Aromatic heavy atom count
12
Fraction Csp3
0.59
Rotatable bonds
42
H-bond acceptors
17
H-bond donors
15
Molar refractivity
354.02
TPSA
513.34

LogP / Solubility

WLOGP
-3.11
MLOGP
-2.6
XLogP3
-3.9
Consensus LogP
-3.2
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-8.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.88
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)
-13.16

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
9.5

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