4-Bromo-3,5-dihydroxybenzoic acid

Introduction

CAS No. :	16534-12-6	MDL No. :	MFCD00002513
Formula :	C7H5BrO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NUTRHYYFCDEALP-UHFFFAOYSA-N
M.W :	233.02	Pubchem ID :	86023
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	45.15
TPSA :	77.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.474 mg/ml ; 0.00204 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.233 mg/ml ; 0.001 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.48
Solubility :	7.7 mg/ml ; 0.033 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.31

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

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