CAS RN: 73281-83-1
1,4-Dihydro-1,2-dimethyl-4-oxo -3-quilinecarboxylic acid
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS73281-83-1
- Purity/Analytical Methods: >99.0%
73281-83-1 / 1,2-dimethyl-4-oxoquinoline-3-carboxylic acid
Basic Information
CAS
73281-83-1
Multi CAS
No
Molecular Formula
C12H11NO3
Molecular Weight
217.220000
Exact Mass
217.073893
InChI
InChI=1S/C12H11NO3/c1-7-10(12(15)16)11(14)8-5-3-4-6-9(8)13(7)2/h3-6H,1-2H3,(H,15,16)
InChIKey
RDEXTEPFIVECBD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.89
TPSA
59.3
LogP / Solubility
WLOGP
1.55
MLOGP
1.36
XLogP3
2.4
Consensus LogP
1.77
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.95
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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