1-(2-(4-Methoxyphenyl)-2-(3-(4-methoxyphenyl)propoxy)ethyl)-1H-imidazole hydrochloride

Introduction

CAS No. :	130495-35-1	MDL No. :	MFCD00236407
Formula :	C22H27ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FWLPKVQUECFKSW-UHFFFAOYSA-N
M.W :	402.91	Pubchem ID :	104955
Synonyms :	SKF-96365;SKF 96365 (hydrochloride)	Chemical Name :	1-(2-(4-Methoxyphenyl)-2-(3-(4-methoxyphenyl)propoxy)ethyl)-1H-imidazole hydrochloride

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.32
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	112.72
TPSA :	45.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.38
Log Po/w (WLOGP) :	4.77
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	4.22
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.89
Solubility :	0.00523 mg/ml ; 0.000013 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.05
Solubility :	0.00357 mg/ml ; 0.00000887 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.06
Solubility :	0.0000354 mg/ml ; 0.0000000879 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.41

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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