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CAS 331458-02-7 CFM 4 molecular structure lightbox
CAS RN: 331458-02-7

CFM 4

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4 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250827 100mg / 250mg Confirm by inquiry Shanghai Inquiry
Batchno.20250529 25mg Out of stock Inquiry
Batchno.20250731 50mg Out of stock Inquiry
Batchno.20251127 5mg Out of stock Inquiry
  • Product code: starshine_CAS331458-02-7
  • Purity/Analytical Methods: >99.0%
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331458-02-7 / (2S)-1'-[(2-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one

Standard CAS: 331458-02-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
331458-02-7
Multi CAS
Yes
Molecular Formula
C22H16CLN3OS
Molecular Weight
405.900000
Exact Mass
405.070261
InChI
InChI=1S/C22H16ClN3OS/c23-18-12-6-4-10-16(18)14-26-19-13-7-5-11-17(19)22(21(26)27)25-24-20(28-22)15-8-2-1-3-9-15/h1-13,25H,14H2
InChIKey
PMADITKBVODKSF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
114.47
TPSA
44.7

LogP / Solubility

WLOGP
4.74
MLOGP
4.19
XLogP3
5.4
Consensus LogP
4.78
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.59
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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