CAS RN: 3717-88-2

Flavoxate Hydrochloride

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  • Product code: ICTF0717
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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3717-88-2 / 2-piperidin-1-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride

Standard CAS: 3717-88-2 Multi CAS: Yes

Basic Information

CAS
3717-88-2
Multi CAS
Yes
Molecular Formula
C24H26CLNO4
Molecular Weight
427.900000
Exact Mass
427.155036
InChI
InChI=1S/C24H25NO4.ClH/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25;/h2,4-5,8-12H,3,6-7,13-16H2,1H3;1H
InChIKey
XOEVKNFZUQEERE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
16
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
120.48
TPSA
59.75

LogP / Solubility

WLOGP
4.83
MLOGP
4.28
XLogP3
4.83
Consensus LogP
4.65
Log S (ESOL)
-5.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.05
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.9

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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