2-Amino-5-bromo-4-chlorobenzoic acid

Introduction

CAS No. :	50419-88-0	MDL No. :	MFCD06409111
Formula :	C7H5BrClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TUDNMLBIHIWVJM-UHFFFAOYSA-N
M.W :	250.48	Pubchem ID :	19612050
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 :	50.52
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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.109 mg/ml ; 0.000436 mol/l
Class :	Soluble
Log S (Ali) :	-3.62
Solubility :	0.06 mg/ml ; 0.00024 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.89
Solubility :	0.326 mg/ml ; 0.0013 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.49

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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