5-Bromo-2-hydroxybenzoic acid

Introduction

CAS No. :	89-55-4	MDL No. :	MFCD00002455
Formula :	C7H5BrO3	Boiling Point :	No data available
Linear Structure Formula :	C6H3Br(OH)(CO2H)	InChI Key :	IEJOONSLOGAXNO-UHFFFAOYSA-N
M.W :	217.02	Pubchem ID :	6972
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.12
TPSA :	57.53 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) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.56
Solubility :	0.06 mg/ml ; 0.000277 mol/l
Class :	Soluble
Log S (Ali) :	-4.11
Solubility :	0.0168 mg/ml ; 0.0000774 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.91 mg/ml ; 0.00881 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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