5-Methoxy-2-methyl-4-nitroaniline

Introduction

CAS No. :	106579-00-4	MDL No. :	MFCD00010136
Formula :	C8H10N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PEIGETRPPZVBHT-UHFFFAOYSA-N
M.W :	182.18	Pubchem ID :	602726
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.13
TPSA :	81.07 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	-0.58
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.56 mg/ml ; 0.00856 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.35 mg/ml ; 0.00192 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	2.12 mg/ml ; 0.0116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P261-P280-P305+P351+P338	UN#:	1325
Hazard Statements:	H228-H302-H312-H315-H319-H332-H335	Packing Group:	Ⅱ
GHS Pictogram:

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