CAS RN: 19595-18-7
25S-Inokosterone
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS19595-18-7
- Purity/Analytical Methods: >99.0%
19595-18-7 / (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,6S)-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Basic Information
CAS
19595-18-7
Multi CAS
No
Molecular Formula
C27H44O7
Molecular Weight
480.600000
Exact Mass
480.308704
SMILES
C[C@@H](CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)CO
InChI
InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15-,16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1
InChIKey
JQNVCUBPURTQPQ-BMZRUTLMSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Fraction Csp3
0.89
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
6
Molar refractivity
126.55
TPSA
138.45
LogP / Solubility
WLOGP
1.71
MLOGP
1.54
XLogP3
0.6
Consensus LogP
1.28
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
Class (SILICOS-IT)
Slightly soluble
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)
-4.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5
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