1,1-Diphenylethanol

Introduction

CAS No. :	599-67-7	MDL No. :	MFCD00004450
Formula :	C14H14O	Boiling Point :	No data available
Linear Structure Formula :	HOCCH3(C6H5)2	InChI Key :	GIMDPFBLSKQRNP-UHFFFAOYSA-N
M.W :	198.26	Pubchem ID :	69031
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
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 :	61.75
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) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	2.83
Log Po/w (MLOGP) :	3.34
Log Po/w (SILICOS-IT) :	3.3
Consensus Log Po/w :	2.86

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.183 mg/ml ; 0.000923 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.694 mg/ml ; 0.0035 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.78
Solubility :	0.0033 mg/ml ; 0.0000166 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Warning	Class:
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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