2-(Piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate hydrochloride

Introduction

CAS No. :	3717-88-2	MDL No. :	MFCD00072099
Formula :	C24H26ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	427.92	Pubchem ID :	-
Synonyms :	Rec-7-0040;DW61;Flavoxate HCl, Flavoxate hydrochloride, DW-61, Rec-7-0040;Rec 7/0040;Flavoxate (hydrochloride);NSC-114649;Flavoxate hydrochloride	Chemical Name :	2-(Piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate hydrochloride

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	124.67
TPSA :	59.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.09
Log Po/w (WLOGP) :	4.83
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	5.25
Consensus Log Po/w :	3.63

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.7
Solubility :	0.000857 mg/ml ; 0.000002 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.09
Solubility :	0.00035 mg/ml ; 0.000000817 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.67
Solubility :	0.00000921 mg/ml ; 0.0000000215 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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