CAS RN: 1434288-24-0

2-((1H-benzo[d]imidazol-1-yl)methyl)-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

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  • Product code: starshine_CAS1434288-24-0
  • Purity/Analytical Methods: >99.0%
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1434288-24-0 / 2-(benzimidazol-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one

Standard CAS: 1434288-24-0 Multi CAS: No

Basic Information

CAS
1434288-24-0
Multi CAS
No
Molecular Formula
C17H14N4O
Molecular Weight
290.320000
Exact Mass
290.116761
SMILES
CC1=CC=CC2=NC(=CC(=O)N12)CN3C=NC4=CC=CC=C43
InChI
InChI=1S/C17H14N4O/c1-12-5-4-8-16-19-13(9-17(22)21(12)16)10-20-11-18-14-6-2-3-7-15(14)20/h2-9,11H,10H2,1H3
InChIKey
ICTBPKWPCGSFPZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
19
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
85.03
TPSA
52.19

LogP / Solubility

WLOGP
2.4
MLOGP
2.12
XLogP3
1.6
Consensus LogP
2.04
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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