2-Benzylphenol

Introduction

CAS No. :	28994-41-4	MDL No. :	MFCD00002242
Formula :	C13H12O	Boiling Point :	No data available
Linear Structure Formula :	(C6H5CH2)C6H4OH	InChI Key :	CDMGNVWZXRKJNS-UHFFFAOYSA-N
M.W :	184.23	Pubchem ID :	24216
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.92
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	3.59
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	3.34
Log Po/w (SILICOS-IT) :	3.42
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.033 mg/ml ; 0.000179 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0366 mg/ml ; 0.000199 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.74
Solubility :	0.00332 mg/ml ; 0.000018 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.37

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

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