CAS RN: 151606-29-0
ZINQUIN ETHYL ESTER
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS151606-29-0
- Purity/Analytical Methods: >99.0%
151606-29-0 / 2-[2-methyl-8-[(4-methylphenyl)sulfonylamino]quinolin-6-yl]oxyacetic acid
Basic Information
CAS
151606-29-0
Multi CAS
No
Molecular Formula
C19H18N2O5S
Molecular Weight
386.400000
Exact Mass
386.093643
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=C2)OCC(=O)O)C=CC(=N3)C
InChI
InChI=1S/C19H18N2O5S/c1-12-3-7-16(8-4-12)27(24,25)21-17-10-15(26-11-18(22)23)9-14-6-5-13(2)20-19(14)17/h3-10,21H,11H2,1-2H3,(H,22,23)
InChIKey
CGNKOBNGEFZRQU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
16
Fraction Csp3
0.16
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
101.6
TPSA
105.59
LogP / Solubility
WLOGP
3.12
MLOGP
2.76
XLogP3
3
Consensus LogP
2.96
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.48
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
Yes
Log Kp (skin permeation)
-2.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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