2-Amino-2-(3-bromophenyl)acetic acid

Introduction

CAS No. :	79422-73-4	MDL No. :	MFCD00665358
Formula :	C8H8BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MJPMYLPJAVQUQA-UHFFFAOYSA-N
M.W :	230.06	Pubchem ID :	3814142
Synonyms :		Chemical Name :	2-Amino-2-(3-bromophenyl)acetic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.39
TPSA :	63.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	-1.01
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	-0.69
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	31.2 mg/ml ; 0.135 mol/l
Class :	Very soluble
Log S (Ali) :	0.17
Solubility :	338.0 mg/ml ; 1.47 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.32
Solubility :	1.1 mg/ml ; 0.00479 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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

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