CAS RN: 2034-74-4
3-hydroxystigmast-5-en-7-one
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS2034-74-4
- Purity/Analytical Methods: >99.0%
2034-74-4 / (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
Basic Information
CAS
2034-74-4
Multi CAS
No
Molecular Formula
C29H48O2
Molecular Weight
428.700000
Exact Mass
428.365431
SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
InChI
InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-25,27,30H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,27+,28+,29-/m1/s1
InChIKey
ICFXJOAKQGDRCT-ZIHMWMKCSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
0.9
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
128.61
TPSA
37.3
LogP / Solubility
WLOGP
7.2
MLOGP
6.37
XLogP3
8.3
Consensus LogP
7.29
Log S (ESOL)
-6.64
Class (ESOL)
Insoluble
Log S (Ali)
-8.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.15
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5
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