N,N'-(2-Chloro-1,4-phenylene)diacetamide

Introduction

CAS No. :	50610-32-7	MDL No. :	MFCD00221890
Formula :	C10H11ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WGHROLNIFFZEQJ-UHFFFAOYSA-N
M.W :	226.66	Pubchem ID :	4608864
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.08
TPSA :	58.2 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	4.09 mg/ml ; 0.0181 mol/l
Class :	Very soluble
Log S (Ali) :	-1.54
Solubility :	6.52 mg/ml ; 0.0288 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.8
Solubility :	0.0363 mg/ml ; 0.00016 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

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