3-Amino-4-bromobenzoic acid

Introduction

CAS No. :	2840-29-1	MDL No. :	MFCD00579106
Formula :	C7H6BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TZFJADFQEBASQU-UHFFFAOYSA-N
M.W :	216.03	Pubchem ID :	3418752
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	45.51
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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.746 mg/ml ; 0.00345 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.789 mg/ml ; 0.00365 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	1.16 mg/ml ; 0.00536 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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