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CAS 140700-63-6 4-Aza-5androstan-1-ene- 3-one-17carboxylic acid molecular structure lightbox
CAS RN: 140700-63-6

4-Aza-5androstan-1-ene- 3-one-17carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250901 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS140700-63-6
  • Purity/Analytical Methods: >99.0%
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140700-63-6 / (1S,3aS,3bS,5aR,9aR,9bS,11aS)-8-iodo-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylic acid

Standard CAS: 140700-63-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
140700-63-6
Multi CAS
No
Molecular Formula
C19H28INO3
Molecular Weight
445.300000
Exact Mass
445.111390
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)O)CC[C@@H]4[C@@]3(CC(C(=O)N4)I)C
InChI
InChI=1S/C19H28INO3/c1-18-8-7-12-10(11(18)4-5-13(18)17(23)24)3-6-15-19(12,2)9-14(20)16(22)21-15/h10-15H,3-9H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-,12-,13+,14?,15+,18-,19+/m0/s1
InChIKey
HNVXYVGSQMAWPL-WXHWEMMPSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
99.87
TPSA
66.4

LogP / Solubility

WLOGP
3.62
MLOGP
3.22
XLogP3
4.1
Consensus LogP
3.65
Log S (ESOL)
-4.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.68
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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