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CAS 124242-93-9 Benzoic acid, 4-[3-[(4-methylphenyl)thio]-2-[[(4-methylphenyl)thio]methyl]-1-oxopropyl]- molecular structure lightbox
CAS RN: 124242-93-9

Benzoic acid, 4-[3-[(4-methylphenyl)thio]-2-[[(4-methylphenyl)thio]methyl]-1-oxopropyl]-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260224 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS124242-93-9
  • Purity/Analytical Methods: >99.0%
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124242-93-9 / 4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoic acid

Standard CAS: 124242-93-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
124242-93-9
Multi CAS
No
Molecular Formula
C25H24O3S2
Molecular Weight
436.600000
Exact Mass
436.116687
SMILES
CC1=CC=C(C=C1)SCC(CSC2=CC=C(C=C2)C)C(=O)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C25H24O3S2/c1-17-3-11-22(12-4-17)29-15-21(16-30-23-13-5-18(2)6-14-23)24(26)19-7-9-20(10-8-19)25(27)28/h3-14,21H,15-16H2,1-2H3,(H,27,28)
InChIKey
VIRBIYLSQCHFHW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.2
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
1
Molar refractivity
125.03
TPSA
54.37

LogP / Solubility

WLOGP
6.39
MLOGP
5.65
XLogP3
6.2
Consensus LogP
6.08
Log S (ESOL)
-6.42
Class (ESOL)
Insoluble
Log S (Ali)
-7.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.88
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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