N-(4-Chlorophenyl)-2-(2,6-dichlorophenyl)acetamide

Introduction

CAS No. :	560075-65-2	MDL No. :	MFCD28138388
Formula :	C14H10Cl3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PZQRCZHTCCSTFP-UHFFFAOYSA-N
M.W :	314.59	Pubchem ID :	2666195
Synonyms :		Chemical Name :	N-(4-Chlorophenyl)-2-(2,6-dichlorophenyl)acetamide

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.27
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	4.58
Log Po/w (WLOGP) :	4.64
Log Po/w (MLOGP) :	4.56
Log Po/w (SILICOS-IT) :	4.86
Consensus Log Po/w :	4.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.88
Solubility :	0.00415 mg/ml ; 0.0000132 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.91
Solubility :	0.00383 mg/ml ; 0.0000122 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.15
Solubility :	0.0000223 mg/ml ; 0.000000071 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

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

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