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CAS 652145-28-3 D 102 molecular structure lightbox
CAS RN: 652145-28-3

D 102

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251102 50mg Out of stock Inquiry
  • Product code: ICTD4430
  • Purity/Analytical Methods: >96.0%(HPLC)
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652145-28-3 / 2-[(5Z)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

Standard CAS: 652145-28-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
652145-28-3
Multi CAS
Yes
Molecular Formula
C37H30N2O3S2
Molecular Weight
614.800000
Exact Mass
614.169785
InChI
InChI=1S/C37H30N2O3S2/c40-35(41)23-38-36(42)34(44-37(38)43)22-25-16-19-33-31(21-25)29-12-7-13-32(29)39(33)28-17-14-24(15-18-28)20-30(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-6,8-11,14-22,29,32H,7,12-13,23H2,(H,40,41)/b34-22-
InChIKey
XGMCROHUTRXETK-VQNDASPWSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
24
Fraction Csp3
0.16
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
182.77
TPSA
60.85

LogP / Solubility

WLOGP
8.35
MLOGP
7.4
XLogP3
9.1
Consensus LogP
8.28
Log S (ESOL)
-8.85
Class (ESOL)
Insoluble
Log S (Ali)
-10.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.43
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)
-0.54

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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