CAS RN: 4005-06-5
2-(2-METHYL-4-OXO-4 H-QUINAZOLIN-3-YL)-BENZOIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250624 | 500mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS4005-06-5
- Purity/Analytical Methods: >99.0%
4005-06-5 / 2-(2-methyl-4-oxoquinazolin-3-yl)benzoic acid
Basic Information
CAS
4005-06-5
Multi CAS
No
Molecular Formula
C16H12N2O3
Molecular Weight
280.280000
Exact Mass
280.084792
InChI
InChI=1S/C16H12N2O3/c1-10-17-13-8-4-2-6-11(13)15(19)18(10)14-9-5-3-7-12(14)16(20)21/h2-9H,1H3,(H,20,21)
InChIKey
NVCRIJIVAAYRER-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
79.04
TPSA
72.19
LogP / Solubility
WLOGP
2.39
MLOGP
2.11
XLogP3
1.7
Consensus LogP
2.07
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
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)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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