N-(2,6-Dichloro-4-methoxyphenyl)acetamide

Introduction

CAS No. :	136099-55-3	MDL No. :	MFCD02090177
Formula :	C9H9Cl2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YMDULTGLSDMTFL-UHFFFAOYSA-N
M.W :	234.08	Pubchem ID :	2740555
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.27
TPSA :	38.33 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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	2.77
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.31 mg/ml ; 0.00132 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.394 mg/ml ; 0.00168 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.15
Solubility :	0.0165 mg/ml ; 0.0000705 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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