4-Nitrobenzene-1,2-diamine

Introduction

CAS No. :	99-56-9	MDL No. :	MFCD00007724
Formula :	C6H7N3O2	Boiling Point :	-
Linear Structure Formula :	C6H3(NO2)(NH2)2	InChI Key :	RAUWPNXIALNKQM-UHFFFAOYSA-N
M.W :	153.14	Pubchem ID :	5111791
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.07
TPSA :	97.86 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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.69
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	-0.3
Log Po/w (SILICOS-IT) :	-1.73
Consensus Log Po/w :	0.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	3.19 mg/ml ; 0.0208 mol/l
Class :	Very soluble
Log S (Ali) :	-2.52
Solubility :	0.463 mg/ml ; 0.00302 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.04
Solubility :	13.8 mg/ml ; 0.0904 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P301+P312+P330-P302+P352	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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