CAS RN: 1499-59-8
17-alpha,21-dihydroxy-5-beta-pregnane-3,11,20-trione 21-acetate
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS1499-59-8
- Purity/Analytical Methods: >99.0%
1499-59-8 / [2-[(5R,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Basic Information
CAS
1499-59-8
Multi CAS
No
Molecular Formula
C23H32O6
Molecular Weight
404.500000
Exact Mass
404.219889
SMILES
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C)O
InChI
InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h14,16-17,20,28H,4-12H2,1-3H3/t14-,16+,17+,20-,21+,22+,23+/m1/s1
InChIKey
AZCNJEFLSOQGST-LPEMZKRWSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
103.71
TPSA
97.74
LogP / Solubility
WLOGP
2.64
MLOGP
2.35
XLogP3
1.8
Consensus LogP
2.26
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
Class (SILICOS-IT)
Slightly soluble
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)
-3.31
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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