CAS RN: 801161-36-4
Phthalazine-1-carboxylic acid
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS801161-36-4
- Purity/Analytical Methods: >99.0%
801161-36-4 / phthalazine-1-carboxylic acid
Basic Information
CAS
801161-36-4
Multi CAS
No
Molecular Formula
C9H6N2O2
Molecular Weight
174.160000
Exact Mass
174.042927
InChI
InChI=1S/C9H6N2O2/c12-9(13)8-7-4-2-1-3-6(7)5-10-11-8/h1-5H,(H,12,13)
InChIKey
MLGFHJHBQIXXDW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.5
TPSA
63.08
LogP / Solubility
WLOGP
1.33
MLOGP
1.17
XLogP3
1
Consensus LogP
1.17
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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