N1-Methyl-4-nitrobenzene-1,2-diamine

Introduction

CAS No. :	41939-61-1	MDL No. :	MFCD00156607
Formula :	C7H9N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MNIKERWISBANET-UHFFFAOYSA-N
M.W :	167.17	Pubchem ID :	3420025
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.97
TPSA :	83.87 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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	0.05
Log Po/w (SILICOS-IT) :	-1.36
Consensus Log Po/w :	0.47

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.36 mg/ml ; 0.00811 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.201 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	2.36 mg/ml ; 0.0141 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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

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