2-Chloro-N-[5-(dimethylamino)-2-nitrophenyl]-5-nitrobenzamide

Introduction

CAS No. :	1079264-82-6	MDL No. :	MFCD27918643
Formula :	C15H13ClN4O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JTQOKCPNKYNVIR-UHFFFAOYSA-N
M.W :	364.74	Pubchem ID :	92135482
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	97.52
TPSA :	123.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	3.85
Log Po/w (WLOGP) :	3.28
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	-1.41
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.49
Solubility :	0.0119 mg/ml ; 0.0000327 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.15
Solubility :	0.000258 mg/ml ; 0.000000708 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.0162 mg/ml ; 0.0000445 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.85

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H228-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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