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CAS 18649-93-9 Alisol B molecular structure lightbox
CAS RN: 18649-93-9

Alisol B

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10 package records9 with current stock3 grade groups
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  • Product code: starshine_CAS18649-93-9
  • Purity/Analytical Methods: >99.0%
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18649-93-9 / (5R,8S,9S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one

Standard CAS: 18649-93-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18649-93-9
Multi CAS
No
Molecular Formula
C30H48O4
Molecular Weight
472.700000
Exact Mass
472.355260
SMILES
C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)O)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O
InChI
InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1
InChIKey
GBJKHDVRXAVITG-UNPOXIGHSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.9
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
134.18
TPSA
70.06

LogP / Solubility

WLOGP
5.84
MLOGP
5.17
XLogP3
4.8
Consensus LogP
5.27
Log S (ESOL)
-6.19
Class (ESOL)
Insoluble
Log S (Ali)
-7.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.06
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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