N1,N1-Dimethyl-3-nitrobenzene-1,4-diamine

Introduction

CAS No. :	16293-12-2	MDL No. :	MFCD00845876
Formula :	C8H11N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	COWGRITUYIECBW-UHFFFAOYSA-N
M.W :	181.19	Pubchem ID :	2733452
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.88
TPSA :	75.08 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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	-1.48
Consensus Log Po/w :	0.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	1.77 mg/ml ; 0.00975 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.562 mg/ml ; 0.0031 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	5.35 mg/ml ; 0.0295 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338-P311	UN#:	2811
Hazard Statements:	H301-H311-H315-H319-H331-H335	Packing Group:	Ⅲ
GHS Pictogram:

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