CAS RN: 1453097-13-6
HUHS015
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5 package records0 with current stock1 grade group
- Product code: starshine_CAS1453097-13-6
- Purity/Analytical Methods: >99.0%
1453097-13-6 / 4-benzyl-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one
Basic Information
CAS
1453097-13-6
Multi CAS
No
Molecular Formula
C19H18N4O
Molecular Weight
318.400000
Exact Mass
318.148061
SMILES
CC1=CC2=C(C=C1)N=C(N2)N3C(=O)C(=C(N3)C)CC4=CC=CC=C4
InChI
InChI=1S/C19H18N4O/c1-12-8-9-16-17(10-12)21-19(20-16)23-18(24)15(13(2)22-23)11-14-6-4-3-5-7-14/h3-10,22H,11H2,1-2H3,(H,20,21)
InChIKey
IQOKQFQFGHZHJT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
20
Fraction Csp3
0.16
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
94.76
TPSA
66.47
LogP / Solubility
WLOGP
3.25
MLOGP
2.87
XLogP3
4
Consensus LogP
3.37
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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