1-(4-Chlorophenyl)-1-phenylethanol

Introduction

CAS No. :	59767-24-7	MDL No. :	MFCD09743490
Formula :	C14H13ClO	Boiling Point :	-
Linear Structure Formula :	(C6H5)2OC2H3Cl	InChI Key :	MHJLXHJZQCHSIT-UHFFFAOYSA-N
M.W :	232.71	Pubchem ID :	14189996
Synonyms :		Chemical Name :	1-(4-Chlorophenyl)-1-phenylethanol

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.76
TPSA :	20.23 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) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	3.55
Log Po/w (WLOGP) :	3.49
Log Po/w (MLOGP) :	3.86
Log Po/w (SILICOS-IT) :	3.91
Consensus Log Po/w :	3.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.94
Solubility :	0.0266 mg/ml ; 0.000114 mol/l
Class :	Soluble
Log S (Ali) :	-3.66
Solubility :	0.0509 mg/ml ; 0.000219 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.4
Solubility :	0.000931 mg/ml ; 0.000004 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.1

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

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