CAS RN: 474432-66-1
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS474432-66-1
- Purity/Analytical Methods: >99.0%
474432-66-1 / N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
Basic Information
CAS
474432-66-1
Multi CAS
Yes
Molecular Formula
C23H25CL2N3OS
Molecular Weight
462.400000
Exact Mass
461.109539
InChI
InChI=1S/C23H25Cl2N3OS/c24-18-7-5-8-19(22(18)25)28-14-12-27(13-15-28)11-4-3-10-26-23(29)21-16-17-6-1-2-9-20(17)30-21/h1-2,5-9,16H,3-4,10-15H2,(H,26,29)
InChIKey
CPTSTFKVXWZGEV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
15
Fraction Csp3
0.35
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
128.51
TPSA
35.58
LogP / Solubility
WLOGP
5.54
MLOGP
4.91
XLogP3
6.2
Consensus LogP
5.55
Log S (ESOL)
-6.11
Class (ESOL)
Insoluble
Log S (Ali)
-7.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.1
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)
-1.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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