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CAS 652145-29-4 D 131 molecular structure lightbox
CAS RN: 652145-29-4

D 131

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3 package records0 with current stock1 grade group
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Batchno.20250116 10mg Out of stock Inquiry
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  • Product code: ICTD4431
  • Purity/Analytical Methods: >98.0%(HPLC)
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652145-29-4 / (E)-2-cyano-3-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]prop-2-enoic acid

Standard CAS: 652145-29-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
652145-29-4
Multi CAS
Yes
Molecular Formula
C35H28N2O2
Molecular Weight
508.600000
Exact Mass
508.215078
InChI
InChI=1S/C35H28N2O2/c36-23-28(35(38)39)20-25-16-19-34-32(22-25)30-12-7-13-33(30)37(34)29-17-14-24(15-18-29)21-31(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-6,8-11,14-22,30,33H,7,12-13H2,(H,38,39)/b28-20+
InChIKey
GOTRYMLNXIJMCB-VFCFBJKWSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
24
Fraction Csp3
0.14
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
156.49
TPSA
64.33

LogP / Solubility

WLOGP
8.05
MLOGP
7.13
XLogP3
8.4
Consensus LogP
7.86
Log S (ESOL)
-8.13
Class (ESOL)
Insoluble
Log S (Ali)
-9.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.37
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.1

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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