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CAS 137099-09-3 Turosteride molecular structure lightbox
CAS RN: 137099-09-3

Turosteride

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  • Product code: starshine_CAS137099-09-3
  • Purity/Analytical Methods: >99.0%
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137099-09-3 / (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

Standard CAS: 137099-09-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137099-09-3
Multi CAS
No
Molecular Formula
C27H45N3O3
Molecular Weight
459.700000
Exact Mass
459.346092
SMILES
CC(C)NC(=O)N(C(C)C)C(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)N4C)C)C
InChI
InChI=1S/C27H45N3O3/c1-16(2)28-25(33)30(17(3)4)24(32)21-10-9-19-18-8-11-22-27(6,15-13-23(31)29(22)7)20(18)12-14-26(19,21)5/h16-22H,8-15H2,1-7H3,(H,28,33)/t18-,19-,20-,21+,22+,26-,27+/m0/s1
InChIKey
WMPQMBUXZHMEFZ-YJPJVVPASA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.89
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
129.32
TPSA
69.72

LogP / Solubility

WLOGP
4.82
MLOGP
4.27
XLogP3
5.2
Consensus LogP
4.76
Log S (ESOL)
-5.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.01
Class (SILICOS-IT)
Insoluble

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)
-2.1

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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