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CAS 1224710-35-3 (8R,9S,10R,13S,14S,17S)-16,16,17-trideuterio-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one molecular structure lightbox
CAS RN: 1224710-35-3

(8R,9S,10R,13S,14S,17S)-16,16,17-trideuterio-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

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  • Product code: starshine_CAS1224710-35-3
  • Purity/Analytical Methods: >99.0%
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1224710-35-3 / (8R,9S,10R,13S,14S,17S)-16,16,17-trideuterio-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

Standard CAS: 1224710-35-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1224710-35-3
Multi CAS
No
Molecular Formula
C19H26O2
Molecular Weight
289.400000
Exact Mass
289.212110
SMILES
[2H][C@]1([C@]2(CC[C@H]3[C@H]([C@@H]2CC1([2H])[2H])CCC4=CC(=O)C=C[C@]34C)C)O
InChI
InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1/i6D2,17D
InChIKey
RSIHSRDYCUFFLA-HZRGXLBSSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.74
H-bond acceptors
2
H-bond donors
1
Molar refractivity
82.62
TPSA
37.3

LogP / Solubility

WLOGP
3.66
MLOGP
3.23
XLogP3
3.5
Consensus LogP
3.46
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Danger
GHS Hazard Statements
H351 (100%): Suspected of causing cancer [Warning Carcinogenicity] H360FD (100%): May damage fertility; May damage the unborn child [Danger Reproductive toxicity] H362 (100%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation] H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P260, P263, P264, P270, P273, P280, P318, P405, and P501

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