CAS RN: 169809-59-0
RebaMipide interMediate product
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS169809-59-0
- Purity/Analytical Methods: >99.0%
169809-59-0 / sodium 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
Basic Information
CAS
169809-59-0
Multi CAS
No
Molecular Formula
C19H14ClN2NaO4
Molecular Weight
392.800000
Exact Mass
392.053979
SMILES
C1=CC=C2C(=C1)C(=CC(=O)N2)CC(C(=O)[O-])NC(=O)C3=CC=C(C=C3)Cl.[Na+]
InChI
InChI=1S/C19H15ClN2O4.Na/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15;/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26);/q;+1/p-1
InChIKey
GJOZVJFEEGNZID-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
16
Fraction Csp3
0.11
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
95.99
TPSA
102.09
LogP / Solubility
WLOGP
-1.72
MLOGP
-1.49
XLogP3
-1.72
Consensus LogP
-1.64
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-1.54
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.38
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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