Phenylmethanol

Introduction

CAS No. :	100-51-6	MDL No. :	MFCD00004599
Formula :	C7H8O	Boiling Point :	-
Linear Structure Formula :	(C6H5)CH2OH	InChI Key :	WVDDGKGOMKODPV-UHFFFAOYSA-N
M.W :	108.14	Pubchem ID :	244
Synonyms :	Benzenemethanol	Chemical Name :	Phenylmethanol

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.57
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	2.2 mg/ml ; 0.0203 mol/l
Class :	Very soluble
Log S (Ali) :	-1.12
Solubility :	8.25 mg/ml ; 0.0763 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	0.746 mg/ml ; 0.0069 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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