1-(3-Chlorophenyl)propan-2-one

Introduction

CAS No. :	14123-60-5	MDL No. :	MFCD00082872
Formula :	C9H9ClO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VCNYPJMEQHTAHS-UHFFFAOYSA-N
M.W :	168.62	Pubchem ID :	2734097
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.23
TPSA :	17.07 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) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.336 mg/ml ; 0.00199 mol/l
Class :	Soluble
Log S (Ali) :	-2.45
Solubility :	0.595 mg/ml ; 0.00353 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0302 mg/ml ; 0.000179 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

Signal Word:	Warning	Class:
Precautionary Statements:	P273	UN#:
Hazard Statements:	H302-H412	Packing Group:
GHS Pictogram:

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