(4-(Benzyloxy)phenyl)methanol

Introduction

CAS No. :	836-43-1	MDL No. :	MFCD00004654
Formula :	C14H14O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OEBIVOHKFYSBPE-UHFFFAOYSA-N
M.W :	214.26	Pubchem ID :	70043
Synonyms :		Chemical Name :	(4-(Benzyloxy)phenyl)methanol

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 :	63.55
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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	3.27
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) :	-2.95
Solubility :	0.239 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.503 mg/ml ; 0.00235 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.9
Solubility :	0.00272 mg/ml ; 0.0000127 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

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

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