CAS RN: 862014-52-6
1,3,5-tris((pyridin-4-ylthio)methyl)benzene
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250629 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINT913897
862014-52-6 / 4-[[3,5-bis(pyridin-4-ylsulfanylmethyl)phenyl]methylsulfanyl]pyridine
Basic Information
CAS
862014-52-6
Multi CAS
No
Molecular Formula
C24H21N3S3
Molecular Weight
447.600000
Exact Mass
447.089761
InChI
InChI=1S/C24H21N3S3/c1-7-25-8-2-22(1)28-16-19-13-20(17-29-23-3-9-26-10-4-23)15-21(14-19)18-30-24-5-11-27-12-6-24/h1-15H,16-18H2
InChIKey
GATXVSNFRHCGAN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
24
Fraction Csp3
0.12
Rotatable bonds
9
H-bond acceptors
6
Molar refractivity
127.84
TPSA
38.67
LogP / Solubility
WLOGP
6.75
MLOGP
5.97
XLogP3
4.7
Consensus LogP
5.81
Log S (ESOL)
-6.87
Class (ESOL)
Insoluble
Log S (Ali)
-8.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.25
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)
-0.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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