4-Bromo-2-fluoro-6-methoxybenzoic acid

Introduction

CAS No. :	1472104-49-6	MDL No. :	MFCD22570393
Formula :	C8H6BrFO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HURPNPSJCSOLOZ-UHFFFAOYSA-N
M.W :	249.03	Pubchem ID :	73554900
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.55
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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	2.48
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.257 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.376 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.229 mg/ml ; 0.00092 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

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

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