1-(2-((2-Chlorothiophen-3-yl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole

Introduction

CAS No. :	65899-73-2	MDL No. :	MFCD00057276
Formula :	C16H13Cl3N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QXHHHPZILQDDPS-UHFFFAOYSA-N
M.W :	387.71	Pubchem ID :	5482
Synonyms :	UK-20349;(±)-Tioconazole;Vagistat.;Trosyl;Trosyd;Trosid;Trosderm;Mykontral;Monistat 1-Day;Gyno-Trosyd	Chemical Name :	1-(2-((2-Chlorothiophen-3-yl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.19
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.07
TPSA :	55.29 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) :	-4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.36
Log Po/w (XLOGP3) :	5.31
Log Po/w (WLOGP) :	5.39
Log Po/w (MLOGP) :	3.41
Log Po/w (SILICOS-IT) :	5.88
Consensus Log Po/w :	4.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.71
Solubility :	0.00076 mg/ml ; 0.00000196 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.22
Solubility :	0.000232 mg/ml ; 0.000000599 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.09
Solubility :	0.0000314 mg/ml ; 0.0000000809 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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