1-(2-Chlorophenyl)ethanone

Introduction

CAS No. :	2142-68-9	MDL No. :	MFCD00000560
Formula :	C8H7ClO	Boiling Point :	-
Linear Structure Formula :	Cl(C6H4)C(O)CH3	InChI Key :	ZDOYHCIRUPHUHN-UHFFFAOYSA-N
M.W :	154.59	Pubchem ID :	72864
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.65
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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.497 mg/ml ; 0.00321 mol/l
Class :	Soluble
Log S (Ali) :	-2.08
Solubility :	1.29 mg/ml ; 0.00835 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.0718 mg/ml ; 0.000465 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261	UN#:	N/A
Hazard Statements:	H302-H315-H335	Packing Group:	N/A
GHS Pictogram:

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