Methyl 5-bromo-6-fluoronicotinate

Introduction

CAS No. :	405939-62-0	MDL No. :	MFCD14697990
Formula :	C7H5BrFNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CUUXTVUEKYOYNI-UHFFFAOYSA-N
M.W :	234.02	Pubchem ID :	21300370
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.17
TPSA :	39.19 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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.487 mg/ml ; 0.00208 mol/l
Class :	Soluble
Log S (Ali) :	-2.27
Solubility :	1.25 mg/ml ; 0.00533 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.135 mg/ml ; 0.000575 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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