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CAS 137201-62-8 spinorphin molecular structure lightbox
CAS RN: 137201-62-8

spinorphin

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  • Product code: starshine_CAS137201-62-8
  • Purity/Analytical Methods: >99.0%
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137201-62-8 / (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid

Standard CAS: 137201-62-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137201-62-8
Multi CAS
No
Molecular Formula
C45H64N8O10
Molecular Weight
877.000000
Exact Mass
876.474540
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N)O
InChI
InChI=1S/C45H64N8O10/c1-23(2)19-31(46)39(56)50-37(25(5)6)43(60)51-36(24(3)4)42(59)49-34(20-27-14-16-29(55)17-15-27)44(61)53-18-10-13-35(53)41(58)48-33(40(57)52-38(26(7)54)45(62)63)21-28-22-47-32-12-9-8-11-30(28)32/h8-9,11-12,14-17,22-26,31,33-38,47,54-55H,10,13,18-21,46H2,1-7H3,(H,48,58)(H,49,59)(H,50,56)(H,51,60)(H,52,57)(H,62,63)/t26-,31+,33+,34+,35+,36+,37+,38+/m1/s1
InChIKey
BXIFNVGZIMFBQB-DYDSHOKNSA-N

Computed Properties

Structural Parameters

Heavy atom count
63
Aromatic heavy atom count
15
Fraction Csp3
0.53
Rotatable bonds
21
H-bond acceptors
10
H-bond donors
10
Molar refractivity
234.62
TPSA
285.38

LogP / Solubility

WLOGP
1.22
MLOGP
1.16
XLogP3
1
Consensus LogP
1.13
Log S (ESOL)
-4.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.9
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.2

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8.5

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