CAS RN: 61010-37-5
61010-37-5
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS61010-37-5
- Purity/Analytical Methods: >99.0%
61010-37-5 / 2-benzoyl-1-[(4-methoxyphenyl)methyl]isoquinoline-1-carbonitrile
Basic Information
CAS
61010-37-5
Multi CAS
No
Molecular Formula
C25H20N2O2
Molecular Weight
380.400000
Exact Mass
380.152478
InChI
InChI=1S/C25H20N2O2/c1-29-22-13-11-19(12-14-22)17-25(18-26)23-10-6-5-7-20(23)15-16-27(25)24(28)21-8-3-2-4-9-21/h2-16H,17H2,1H3
InChIKey
UZXCPZNPUTZXHH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
112.08
TPSA
53.33
LogP / Solubility
WLOGP
4.78
MLOGP
4.23
XLogP3
4.7
Consensus LogP
4.57
Log S (ESOL)
-5.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.58
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)
-1.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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