2-Chloro-N-(2-(2-chlorobenzoyl)-4-nitrophenyl)acetamide

Introduction

CAS No. :	180854-85-7	MDL No. :	MFCD00799975
Formula :	C15H10Cl2N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YBAJRIMWOFPRTG-UHFFFAOYSA-N
M.W :	353.16	Pubchem ID :	12782825
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.26
TPSA :	91.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	4.07
Log Po/w (WLOGP) :	3.47
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.58
Solubility :	0.00921 mg/ml ; 0.0000261 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.71
Solubility :	0.000694 mg/ml ; 0.00000197 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.84
Solubility :	0.000512 mg/ml ; 0.00000145 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.55

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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