3-Fluoro-4-methylpyridine

Introduction

CAS No. :	399-88-2	MDL No. :	MFCD04114226
Formula :	C6H6FN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WZMOEPZZTTWDIA-UHFFFAOYSA-N
M.W :	111.12	Pubchem ID :	345367
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.16
TPSA :	12.89 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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	1.24
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	1.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	1.35 mg/ml ; 0.0121 mol/l
Class :	Very soluble
Log S (Ali) :	-1.19
Solubility :	7.15 mg/ml ; 0.0643 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.261 mg/ml ; 0.00235 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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