CAS RN: 298-36-2
5A-PREGNAN-21-OL-3-20-DIONE CRYSTALLINE
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS298-36-2
- Purity/Analytical Methods: >99.0%
298-36-2 / (5S,8R,9S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-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
298-36-2
Multi CAS
Yes
Molecular Formula
C21H32O3
Molecular Weight
332.500000
Exact Mass
332.235145
InChI
InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15-,16-,17-,18+,20-,21-/m0/s1
InChIKey
USPYDUPOCUYHQL-KVHKMPIWSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
92.32
TPSA
54.37
LogP / Solubility
WLOGP
3.78
MLOGP
3.34
XLogP3
3.8
Consensus LogP
3.64
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.2
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)
-2.07
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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