4-(4-Chlorophenyl)-1-(1H-imidazol-1-yl)butan-2-ol

Introduction

CAS No. :	67085-11-4	MDL No. :	MFCD09751154
Formula :	C13H15ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YAHZVMVZBIMHGM-UHFFFAOYSA-N
M.W :	250.72	Pubchem ID :	10955994
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.31
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.57
TPSA :	38.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.267 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.494 mg/ml ; 0.00197 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.24
Solubility :	0.0146 mg/ml ; 0.0000581 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.26

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

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