Ethyl 2-(4-amino-3-nitrophenyl)acetate

Introduction

CAS No. :	104126-70-7	MDL No. :	MFCD16620936
Formula :	C10H12N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WQXMYFFEVKIQHU-UHFFFAOYSA-N
M.W :	224.21	Pubchem ID :	23450314
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.34
TPSA :	98.14 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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	-0.43
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	1.13 mg/ml ; 0.00502 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.0779 mg/ml ; 0.000347 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	1.09 mg/ml ; 0.00486 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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