3-Bromo-5-methoxybenzoic acid

Introduction

CAS No. :	157893-14-6	MDL No. :	MFCD00266858
Formula :	C8H7BrO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DMXJBCHYVUGXEH-UHFFFAOYSA-N
M.W :	231.04	Pubchem ID :	4060048
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.59
TPSA :	46.53 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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.105 mg/ml ; 0.000453 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.0654 mg/ml ; 0.000283 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.403 mg/ml ; 0.00175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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