CAS RN: 142139-60-4
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- Product code: starshine_CAS142139-60-4
- Purity/Analytical Methods: >99.0%
142139-60-4 / (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2-(4-methoxyphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
Basic Information
CAS
142139-60-4
Multi CAS
No
Molecular Formula
C29H40N2O3
Molecular Weight
464.600000
Exact Mass
464.303893
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C4=CC=C(C=C4)OC)CC[C@@H]5[C@@]3(C=CC(=O)N5)C
InChI
InChI=1S/C29H40N2O3/c1-27(2,18-6-8-19(34-5)9-7-18)31-26(33)23-12-11-21-20-10-13-24-29(4,17-15-25(32)30-24)22(20)14-16-28(21,23)3/h6-9,15,17,20-24H,10-14,16H2,1-5H3,(H,30,32)(H,31,33)/t20-,21-,22-,23+,24+,28-,29+/m0/s1
InChIKey
NAGKTIAFDQEFJI-DPMIIFTQSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.66
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
133.11
TPSA
67.43
LogP / Solubility
WLOGP
4.96
MLOGP
4.4
XLogP3
4.1
Consensus LogP
4.49
Log S (ESOL)
-5.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.28
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)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7
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