2-Amino-4,5-dibromobenzoic acid

Introduction

CAS No. :	75057-62-4	MDL No. :	MFCD00017100
Formula :	C7H5Br2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RJQGTUPMSDNELX-UHFFFAOYSA-N
M.W :	294.93	Pubchem ID :	4962176
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.21
TPSA :	63.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0625 mg/ml ; 0.000212 mol/l
Class :	Soluble
Log S (Ali) :	-3.68
Solubility :	0.0612 mg/ml ; 0.000208 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.11
Solubility :	0.23 mg/ml ; 0.00078 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.52

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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