CAS RN: 128-23-4
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS128-23-4
- Purity/Analytical Methods: >99.0%
128-23-4 / (5R,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Basic Information
CAS
128-23-4
Multi CAS
No
Molecular Formula
C21H32O2
Molecular Weight
316.500000
Exact Mass
316.240230
SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C
InChI
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1
InChIKey
XMRPGKVKISIQBV-XWOJZHJZSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
90.91
TPSA
34.14
LogP / Solubility
WLOGP
4.8
MLOGP
4.24
XLogP3
4.4
Consensus LogP
4.48
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.82
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5
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