(E)-1-(2-(Methylthio)-1-(2-(pentyloxy)phenyl)vinyl)-1H-imidazole hydrochloride

Introduction

CAS No. :	130773-02-3	MDL No. :	MFCD00895755
Formula :	C17H23ClN2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HAHMABKERDVYCH-ZUQRMPMESA-N
M.W :	338.90	Pubchem ID :	5282432
Synonyms :	Neticonazole Hydrochloride	Chemical Name :	(E)-1-(2-(Methylthio)-1-(2-(pentyloxy)phenyl)vinyl)-1H-imidazole hydrochloride

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.35
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	98.18
TPSA :	52.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.9
Log Po/w (WLOGP) :	5.46
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	3.8
Consensus Log Po/w :	3.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.87
Solubility :	0.00457 mg/ml ; 0.0000135 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.74
Solubility :	0.000623 mg/ml ; 0.00000184 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.25
Solubility :	0.00191 mg/ml ; 0.00000564 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.14

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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