Methyl 3-fluoroisonicotinate

Introduction

CAS No. :	876919-08-3	MDL No. :	MFCD11045048
Formula :	C7H6FNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KAXQMQPQJSMLLM-UHFFFAOYSA-N
M.W :	155.13	Pubchem ID :	46311148
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	35.47
TPSA :	39.19 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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	1.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	4.05 mg/ml ; 0.0261 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	9.46 mg/ml ; 0.061 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	0.669 mg/ml ; 0.00432 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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