CAS RN: 77422-99-2
PD 90780
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS77422-99-2
- Purity/Analytical Methods: >99.0%
77422-99-2 / 7-benzamido-4-methyl-9-oxopyrazolo[5,1-b]quinazoline-2-carboxylic acid
Basic Information
CAS
77422-99-2
Multi CAS
Yes
Molecular Formula
C19H14N4O4
Molecular Weight
362.300000
Exact Mass
362.101505
InChI
InChI=1S/C19H14N4O4/c1-22-15-8-7-12(20-17(24)11-5-3-2-4-6-11)9-13(15)18(25)23-16(22)10-14(21-23)19(26)27/h2-10H,1H3,(H,20,24)(H,26,27)
InChIKey
IAZAGXDMMVWYKF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
19
Fraction Csp3
0.05
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
99.29
TPSA
105.7
LogP / Solubility
WLOGP
2.14
MLOGP
1.9
XLogP3
2.6
Consensus LogP
2.21
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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