Ethyl 4-amino-3-bromo-5-nitrobenzoate

Introduction

CAS No. :	82760-42-7	MDL No. :	MFCD00044014
Formula :	C9H9BrN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QANVLXVFIRTXFG-UHFFFAOYSA-N
M.W :	289.08	Pubchem ID :	3019079
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
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 :	63.45
TPSA :	98.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	2.12
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	-0.08
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.166 mg/ml ; 0.000576 mol/l
Class :	Soluble
Log S (Ali) :	-4.24
Solubility :	0.0167 mg/ml ; 0.0000579 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.75
Solubility :	0.519 mg/ml ; 0.00179 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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