4-Benzyloxyphenol

Introduction

CAS No. :	103-16-2	MDL No. :	MFCD00002333
Formula :	C13H12O2	Boiling Point :	-
Linear Structure Formula :	C6H5CH2OC6H4OH	InChI Key :	VYQNWZOUAUKGHI-UHFFFAOYSA-N
M.W :	200.23	Pubchem ID :	7638
Synonyms :	Benoquin	Chemical Name :	4-benzyloxyphenol

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.44
TPSA :	29.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0463 mg/ml ; 0.000231 mol/l
Class :	Soluble
Log S (Ali) :	-3.73
Solubility :	0.0374 mg/ml ; 0.000187 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.49
Solubility :	0.00649 mg/ml ; 0.0000324 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P272-P280-P302+P352-P305+P351+P338-P333+P313-P337+P313-P362+P364-P501	UN#:	N/A
Hazard Statements:	H316-H317-H319	Packing Group:	N/A
GHS Pictogram:

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