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CAS 306731-76-0 4-(4-methyl-1-oxophthalazin-2(1H)-yl)benzoic acid molecular structure lightbox
CAS RN: 306731-76-0

4-(4-methyl-1-oxophthalazin-2(1H)-yl)benzoic acid

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Batchno.20260216 250mg Out of stock Inquiry
  • Product code: starshine_CAS306731-76-0
  • Purity/Analytical Methods: >99.0%
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306731-76-0 / 4-(4-methyl-1-oxophthalazin-2-yl)benzoic acid

Standard CAS: 306731-76-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
306731-76-0
Multi CAS
No
Molecular Formula
C16H12N2O3
Molecular Weight
280.280000
Exact Mass
280.084792
InChI
InChI=1S/C16H12N2O3/c1-10-13-4-2-3-5-14(13)15(19)18(17-10)12-8-6-11(7-9-12)16(20)21/h2-9H,1H3,(H,20,21)
InChIKey
NZVDHFVMZUBELK-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
2.3
Consensus LogP
2.27
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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