3147-55-5 3,5-Dibromo-2-hydroxybenzoic acid

Introduction

CAS No. :	3147-55-5	MDL No. :	MFCD00002441
Formula :	C7H4Br2O3	Boiling Point :	-
Linear Structure Formula :	C6H2(Br)2(OH)COOH	InChI Key :	BFBZHSOXKROMBG-UHFFFAOYSA-N
M.W :	295.91	Pubchem ID :	18464
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	50.82
TPSA :	57.53 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) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	2.48
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.14
Solubility :	0.0215 mg/ml ; 0.0000725 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.32
Solubility :	0.0142 mg/ml ; 0.000048 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.89
Solubility :	0.38 mg/ml ; 0.00129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.47

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

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