5-Methyl-2-nitroaniline

Introduction

CAS No. :	578-46-1	MDL No. :	MFCD00007814
Formula :	C7H8N2O2	Boiling Point :	-
Linear Structure Formula :	CH3C6H3(NO2)NH2	InChI Key :	IGDYNWKWXUCIJB-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	11356
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.63
TPSA :	71.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	-0.6
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.651 mg/ml ; 0.00428 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.117 mg/ml ; 0.000768 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.79
Solubility :	2.47 mg/ml ; 0.0162 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P273-P280-P301+P310-P311	UN#:	2660
Hazard Statements:	H301+H311+H331-H373-H411	Packing Group:	Ⅲ
GHS Pictogram:

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