2-Chloro-4-nitrobenzamide

Introduction

CAS No. :	3011-89-0	MDL No. :	MFCD00017119
Formula :	C7H5ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GFGSZUNNBQXGMK-UHFFFAOYSA-N
M.W :	200.58	Pubchem ID :	2075
Synonyms :	2-Chloro-4-nitrobenzamide	Chemical Name :	2-Chloro-4-nitrobenzamide

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.37
TPSA :	88.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	-0.5
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.38 mg/ml ; 0.00688 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.283 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	2.06 mg/ml ; 0.0103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

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

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