CAS RN: 919868-22-7
2-(p-Tolyl)phthalazin-1(2H)-one
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock2 grade groups
- Product code: LINT889086
919868-22-7 / 2-(4-methylphenyl)phthalazin-1-one
Basic Information
CAS
919868-22-7
Multi CAS
No
Molecular Formula
C15H12N2O
Molecular Weight
236.270000
Exact Mass
236.094963
InChI
InChI=1S/C15H12N2O/c1-11-6-8-13(9-7-11)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-10H,1H3
InChIKey
ZJWOALHADJZGJS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
16
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
72.08
TPSA
34.89
LogP / Solubility
WLOGP
2.69
MLOGP
2.38
XLogP3
2.5
Consensus LogP
2.52
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
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)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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