3-Methyl-4-nitroaniline

Introduction

CAS No. :	611-05-2	MDL No. :	MFCD00091833
Formula :	C7H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XPAYEWBTLKOEDA-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	11898
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 :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	-0.6
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.509 mg/ml ; 0.00335 mol/l
Class :	Soluble
Log S (Ali) :	-3.29
Solubility :	0.0779 mg/ml ; 0.000512 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 :	1.57

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P273-P309-P310-P302+P352	UN#:	2660
Hazard Statements:	H301+H311+H331-H373-H401-H411	Packing Group:	Ⅲ
GHS Pictogram:

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