Methyl 5-bromo-4-fluoro-2-methoxybenzoate

Introduction

CAS No. :	314298-22-1	MDL No. :	MFCD16036943
Formula :	C9H8BrFO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FCNDTIGRBPWKJB-UHFFFAOYSA-N
M.W :	263.06	Pubchem ID :	22093493
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.87
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	2.77
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	2.7

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.17 mg/ml ; 0.000645 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.307 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.0484 mg/ml ; 0.000184 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.95

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

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