Ethyl 2-amino-5-nitrobenzoate

Introduction

CAS No. :	32203-24-0	MDL No. :	MFCD11174616
Formula :	C9H10N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AMLDNINFPSEDHZ-UHFFFAOYSA-N
M.W :	210.19	Pubchem ID :	254802
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) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	2.87
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	-0.79
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.218 mg/ml ; 0.00104 mol/l
Class :	Soluble
Log S (Ali) :	-4.59
Solubility :	0.0054 mg/ml ; 0.0000257 mol/l
Class :	Moderately 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 :	2.1

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

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