2-Chloro-5-nitro-N-phenylbenzamide

Introduction

CAS No. :	22978-25-2	MDL No. :	MFCD01215270
Formula :	C13H9ClN2O3	Boiling Point :	-
Linear Structure Formula :	ClNO2C6H3CONHC6H5	InChI Key :	DNTSIBUQMRRYIU-UHFFFAOYSA-N
M.W :	276.68	Pubchem ID :	644213
Synonyms :		Chemical Name :	2-Chloro-5-nitro-N-phenylbenzamide

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.49
TPSA :	74.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	4.09
Log Po/w (WLOGP) :	3.31
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.34
Solubility :	0.0128 mg/ml ; 0.0000462 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.37
Solubility :	0.00118 mg/ml ; 0.00000428 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.91
Solubility :	0.0034 mg/ml ; 0.0000123 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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