Methyl 6-fluoro-5-(tetrahydrofuran-3-yl)nicotinate

Introduction

CAS No. :	2288708-92-7	MDL No. :	N/A
Formula :	C11H12FNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HKVDSXMOBFSYMB-UHFFFAOYSA-N
M.W :	225.22	Pubchem ID :	135395087
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.83
TPSA :	48.42 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.99 mg/ml ; 0.00885 mol/l
Class :	Soluble
Log S (Ali) :	-1.78
Solubility :	3.72 mg/ml ; 0.0165 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.222 mg/ml ; 0.000984 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

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

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