Ethyl 2-(4-bromo-2-nitrophenyl)acetate

Introduction

CAS No. :	199328-35-3	MDL No. :	MFCD11977365
Formula :	C10H10BrNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VZLHDZQLBGMIGO-UHFFFAOYSA-N
M.W :	288.10	Pubchem ID :	23247724
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 :	0.0
Molar Refractivity :	63.64
TPSA :	72.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.177 mg/ml ; 0.000614 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.0496 mg/ml ; 0.000172 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.089 mg/ml ; 0.000309 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.37

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

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