2-(2-Chlorophenyl)acetamide

Introduction

CAS No. :	10268-06-1	MDL No. :	MFCD00176724
Formula :	C8H8ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WBJGNXYBEZIOES-UHFFFAOYSA-N
M.W :	169.61	Pubchem ID :	641141
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.13
TPSA :	43.09 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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	1.6

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.38 mg/ml ; 0.00814 mol/l
Class :	Soluble
Log S (Ali) :	-1.98
Solubility :	1.77 mg/ml ; 0.0104 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.169 mg/ml ; 0.000998 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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