2-Amino-3-bromo-5-methylbenzoic acid

Introduction

CAS No. :	13091-43-5	MDL No. :	MFCD00051705
Formula :	C8H8BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LCMZECCEEOQWLQ-UHFFFAOYSA-N
M.W :	230.06	Pubchem ID :	2774400
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.47
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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	1.72

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.199 mg/ml ; 0.000864 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.105 mg/ml ; 0.000457 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.504 mg/ml ; 0.00219 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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