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CAS 188589-66-4 Cl-4AS-1 molecular structure lightbox
CAS RN: 188589-66-4

Cl-4AS-1

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Batchno.20250327 10mg / 50mg / 100mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS188589-66-4
  • Purity/Analytical Methods: >99.0%
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188589-66-4 / (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(2-chlorophenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

Standard CAS: 188589-66-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
188589-66-4
Multi CAS
No
Molecular Formula
C26H33ClN2O2
Molecular Weight
441.000000
Exact Mass
440.223056
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC4=CC=CC=C4Cl)CC[C@@H]5[C@@]3(C=CC(=O)N5C)C
InChI
InChI=1S/C26H33ClN2O2/c1-25-14-12-18-16(8-11-22-26(18,2)15-13-23(30)29(22)3)17(25)9-10-19(25)24(31)28-21-7-5-4-6-20(21)27/h4-7,13,15-19,22H,8-12,14H2,1-3H3,(H,28,31)/t16-,17-,18-,19+,22+,25-,26+/m0/s1
InChIKey
CTVXDPDUOKQBKZ-GFNRTWGOSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
123.66
TPSA
49.41

LogP / Solubility

WLOGP
5.53
MLOGP
4.9
XLogP3
4.4
Consensus LogP
4.94
Log S (ESOL)
-6.07
Class (ESOL)
Insoluble
Log S (Ali)
-7.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.36
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)
-1.48

Drug-likeness / Medicinal Chemistry

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

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