(2-Chlorophenyl)(pyridin-2-yl)methanone

Introduction

CAS No. :	1694-57-1	MDL No. :	MFCD07699234
Formula :	C12H8ClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XSPNJXJVXUZKPE-UHFFFAOYSA-N
M.W :	217.65	Pubchem ID :	137164
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.12
TPSA :	29.96 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) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	2.97
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	3.49
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.128 mg/ml ; 0.000588 mol/l
Class :	Soluble
Log S (Ali) :	-2.78
Solubility :	0.357 mg/ml ; 0.00164 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.11
Solubility :	0.00167 mg/ml ; 0.00000769 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338-P280	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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