3-Nitrobenzene-1,2-diamine

Introduction

CAS No. :	3694-52-8	MDL No. :	MFCD00007722
Formula :	C6H7N3O2	Boiling Point :	No data available
Linear Structure Formula :	O2NC6H3(NH2)2	InChI Key :	IOCXBXZBNOYTLQ-UHFFFAOYSA-N
M.W :	153.14	Pubchem ID :	4359525
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) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.82
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	-0.3
Log Po/w (SILICOS-IT) :	-1.73
Consensus Log Po/w :	0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	1.81 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (Ali) :	-2.92
Solubility :	0.182 mg/ml ; 0.00119 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 :	2.29

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

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