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CAS 19885-10-0 Alisol A molecular structure lightbox
CAS RN: 19885-10-0

Alisol A

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  • Product code: starshine_CAS19885-10-0
  • Purity/Analytical Methods: >99.0%
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19885-10-0 / (5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one

Standard CAS: 19885-10-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
19885-10-0
Multi CAS
No
Molecular Formula
C30H50O5
Molecular Weight
490.700000
Exact Mass
490.365825
SMILES
C[C@H](C[C@@H]([C@H](C(C)(C)O)O)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O
InChI
InChI=1S/C30H50O5/c1-17(15-21(32)25(34)27(4,5)35)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/h17,20-22,24-25,31-32,34-35H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1
InChIKey
HNOSJVWYGXOFRP-UNPOXIGHSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.9
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
4
Molar refractivity
137.53
TPSA
97.99

LogP / Solubility

WLOGP
4.79
MLOGP
4.25
XLogP3
3.8
Consensus LogP
4.28
Log S (ESOL)
-5.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.43
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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