2-Bromobenzoic acid

Introduction

CAS No. :	88-65-3	MDL No. :	MFCD00002402
Formula :	C7H5BrO2	Boiling Point :	-
Linear Structure Formula :	(Br)C6H4(COOH)	InChI Key :	XRXMNWGCKISMOH-UHFFFAOYSA-N
M.W :	201.02	Pubchem ID :	6940
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.1
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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.284 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.485 mg/ml ; 0.00241 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.473 mg/ml ; 0.00236 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.06

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

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