Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
13961-64-3 / 6-methyl-4-phenyl-1H-quinazolin-2-one
Basic Information
CAS
13961-64-3
Multi CAS
No
Molecular Formula
C15H12N2O
Molecular Weight
236.270000
Exact Mass
236.094963
SMILES
CC1=CC2=C(C=C1)NC(=O)N=C2C3=CC=CC=C3
InChI
InChI=1S/C15H12N2O/c1-10-7-8-13-12(9-10)14(17-15(18)16-13)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17,18)
InChIKey
ULRSRGDZNASHQP-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
2
H-bond donors
1
Molar refractivity
72.54
TPSA
45.75
LogP / Solubility
WLOGP
2.9
MLOGP
2.56
XLogP3
2.4
Consensus LogP
2.62
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
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)
-2.1
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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