2-Phenoxy-1-phenylethanol

Introduction

CAS No. :	4249-72-3	MDL No. :	MFCD09880900
Formula :	C14H14O2	Boiling Point :	No data available
Linear Structure Formula :	C6H5OCH2CH(C6H5)OH	InChI Key :	GSBICRJXEDSPTE-UHFFFAOYSA-N
M.W :	214.26	Pubchem ID :	572254
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.39
TPSA :	29.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.14 mg/ml ; 0.000652 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.208 mg/ml ; 0.00097 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.54
Solubility :	0.00618 mg/ml ; 0.0000288 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

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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