Ethyl 2-((3-bromophenyl)amino)acetate

Introduction

CAS No. :	2521-91-7	MDL No. :	MFCD00461413
Formula :	C10H12BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JASOGFHEWZGRCJ-UHFFFAOYSA-N
M.W :	258.11	Pubchem ID :	302657
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.15
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.459 mg/ml ; 0.00178 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.753 mg/ml ; 0.00292 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.19
Solubility :	0.0166 mg/ml ; 0.0000644 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.97

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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