4-Bromo-2,6-dimethylbenzoic acid

Introduction

CAS No. :	74346-19-3	MDL No. :	MFCD09965997
Formula :	C9H9BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DJZAABLAECNINV-UHFFFAOYSA-N
M.W :	229.07	Pubchem ID :	11959006
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.03
TPSA :	37.3 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) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.87
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	2.97
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.0972 mg/ml ; 0.000424 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.111 mg/ml ; 0.000487 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.0902 mg/ml ; 0.000394 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

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

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