(5-Chloro-2-hydroxyphenyl)(phenyl)methanone

Introduction

CAS No. :	85-19-8	MDL No. :	MFCD00020134
Formula :	C13H9ClO2	Boiling Point :	-
Linear Structure Formula :	HOC6H3ClCOC6H5	InChI Key :	OMWSZDODENFLSV-UHFFFAOYSA-N
M.W :	232.66	Pubchem ID :	6799
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.35
TPSA :	37.3 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) :	-4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	3.95
Log Po/w (WLOGP) :	3.28
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	3.53
Consensus Log Po/w :	3.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0149 mg/ml ; 0.000064 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.43
Solubility :	0.00858 mg/ml ; 0.0000369 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.91
Solubility :	0.00286 mg/ml ; 0.0000123 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.75

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

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