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CAS 140375-22-0 5β-Finasteride molecular structure lightbox
CAS RN: 140375-22-0

5β-Finasteride

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  • Product code: starshine_CAS140375-22-0
  • Purity/Analytical Methods: >99.0%
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140375-22-0 / (1S,3aS,3bS,5aS,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

Standard CAS: 140375-22-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
140375-22-0
Multi CAS
No
Molecular Formula
C23H36N2O2
Molecular Weight
372.500000
Exact Mass
372.277678
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC[C@H]4[C@@]3(C=CC(=O)N4)C
InChI
InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18-,22-,23+/m0/s1
InChIKey
DBEPLOCGEIEOCV-VLDRPNAOSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
106.84
TPSA
58.2

LogP / Solubility

WLOGP
3.81
MLOGP
3.38
XLogP3
3
Consensus LogP
3.4
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.37
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.28

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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