CAS RN: 912545-86-9
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS912545-86-9
- Purity/Analytical Methods: >99.0%
912545-86-9 / 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
Basic Information
CAS
912545-86-9
Multi CAS
Yes
Molecular Formula
C28H28CLN3OS
Molecular Weight
490.100000
Exact Mass
489.164161
InChI
InChI=1S/C28H28ClN3OS/c1-30-22-9-11-23(12-10-22)32(28(33)27-26(29)24-7-2-3-8-25(24)34-27)18-19-5-4-6-21(17-19)20-13-15-31-16-14-20/h2-8,13-17,22-23,30H,9-12,18H2,1H3
InChIKey
VFSUUTYAEQOIMW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
21
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
141.49
TPSA
45.23
LogP / Solubility
WLOGP
6.79
MLOGP
6.01
XLogP3
6.3
Consensus LogP
6.37
Log S (ESOL)
-7.22
Class (ESOL)
Insoluble
Log S (Ali)
-8.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.2
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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