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CAS 142974-51-4 Gallensre molecular structure lightbox
CAS RN: 142974-51-4

Gallensre

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  • Product code: starshine_CAS142974-51-4
  • Purity/Analytical Methods: >99.0%
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142974-51-4 / (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Standard CAS: 142974-51-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
142974-51-4
Multi CAS
No
Molecular Formula
C48H79NO8
Molecular Weight
798.100000
Exact Mass
797.580568
SMILES
C[C@H](CCC(=O)N[C@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]3[C@@H]2C[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=O)O)C)O)O)C)[C@H]5CC[C@@H]6[C@@]5([C@H](C[C@H]7[C@H]6[C@@H](C[C@H]8[C@@]7(CC[C@@H](C8)O)C)O)O)C
InChI
InChI=1S/C48H79NO8/c1-25(31-9-11-34-44-36(24-40(54)47(31,34)5)46(4)18-16-30(50)20-28(46)22-38(44)52)7-13-41(55)49-29-15-17-45(3)27(19-29)21-37(51)43-33-12-10-32(26(2)8-14-42(56)57)48(33,6)39(53)23-35(43)45/h25-40,43-44,50-54H,7-24H2,1-6H3,(H,49,55)(H,56,57)/t25-,26-,27+,28+,29+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39+,40+,43+,44+,45+,46+,47-,48-/m1/s1
InChIKey
GCJPHGQNZBNLBM-LBAUJTLSSA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Fraction Csp3
0.96
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
7
Molar refractivity
218.36
TPSA
167.55

LogP / Solubility

WLOGP
6.95
MLOGP
6.19
XLogP3
7.4
Consensus LogP
6.85
Log S (ESOL)
-8.57
Class (ESOL)
Insoluble
Log S (Ali)
-11.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.7
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.65

Drug-likeness / Medicinal Chemistry

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

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