Ethyl 2-((4-bromophenyl)amino)-2-oxoacetate

Introduction

CAS No. :	24451-15-8	MDL No. :	MFCD00728542
Formula :	C10H10BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RWWFLEVLFXJHIB-UHFFFAOYSA-N
M.W :	272.10	Pubchem ID :	2794843
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.35
TPSA :	55.4 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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.376 mg/ml ; 0.00138 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.294 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.0505 mg/ml ; 0.000186 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.75

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P273-P301+P312-P305+P351+P338-P314	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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