3-Amino-4-bromo-2,6-dichlorobenzoic acid

Introduction

CAS No. :	1415124-69-4	MDL No. :	MFCD25542117
Formula :	C7H4BrCl2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FHPFUBUFUCGMAY-UHFFFAOYSA-N
M.W :	284.92	Pubchem ID :	71743361
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	55.53
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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	3.04
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.59
Solubility :	0.0733 mg/ml ; 0.000257 mol/l
Class :	Soluble
Log S (Ali) :	-3.69
Solubility :	0.0578 mg/ml ; 0.000203 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.49
Solubility :	0.0918 mg/ml ; 0.000322 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.67

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

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