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CAS 382-44-5 11β-Hydroxyandrost-4-ene-3,17-dione molecular structure lightbox
CAS RN: 382-44-5

11β-Hydroxyandrost-4-ene-3,17-dione

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  • Product code: starshine_CAS382-44-5
  • Purity/Analytical Methods: >99.0%
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382-44-5 / (8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

Standard CAS: 382-44-5 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
382-44-5
Multi CAS
No
Molecular Formula
C19H26O3
Molecular Weight
302.400000
Exact Mass
302.188195
InChI
InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1
InChIKey
WSCUHXPGYUMQEX-KCZNZURUSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.79
H-bond acceptors
3
H-bond donors
1
Molar refractivity
83.11
TPSA
54.37

LogP / Solubility

WLOGP
3.06
MLOGP
2.7
XLogP3
1.6
Consensus LogP
2.45
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
6

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