(2-Hydroxy-4-methoxyphenyl)(phenyl)methanone

Introduction

CAS No. :	131-57-7	MDL No. :	MFCD00008387
Formula :	C14H12O3	Boiling Point :	-
Linear Structure Formula :	C6H5COOHC6H3OCH3	InChI Key :	DXGLGDHPHMLXJC-UHFFFAOYSA-N
M.W :	228.24	Pubchem ID :	4632
Synonyms :	Benzophenone 3	Chemical Name :	(2-Hydroxy-4-methoxyphenyl)(phenyl)methanone

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.83
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	3.79
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	1.99
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.0246 mg/ml ; 0.000108 mol/l
Class :	Soluble
Log S (Ali) :	-4.46
Solubility :	0.00789 mg/ml ; 0.0000346 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.42
Solubility :	0.00862 mg/ml ; 0.0000378 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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