2-Chloro-N-(2-ethyl-6-methylphenyl)acetamide

Introduction

CAS No. :	32428-71-0	MDL No. :	MFCD00267498
Formula :	C11H14ClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SMINYPCTNJDYGK-UHFFFAOYSA-N
M.W :	211.69	Pubchem ID :	670477
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.29
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.03
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	3.21
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.694 mg/ml ; 0.00328 mol/l
Class :	Soluble
Log S (Ali) :	-2.27
Solubility :	1.14 mg/ml ; 0.00538 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.6
Solubility :	0.00527 mg/ml ; 0.0000249 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

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

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