Ethyl 4-amino-2-nitrobenzoate

Introduction

CAS No. :	84228-46-6	MDL No. :	MFCD06656140
Formula :	C9H10N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YOMQIQZTFBDFSR-UHFFFAOYSA-N
M.W :	210.19	Pubchem ID :	22832069
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.75
TPSA :	98.14 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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	-0.79
Consensus Log Po/w :	0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.19 mg/ml ; 0.00567 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.0884 mg/ml ; 0.000421 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	2.6 mg/ml ; 0.0124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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