4-(4-Fluorophenyl)-1-methyl-1,2,3,6-tetrahydropyridine

Introduction

CAS No. :	69675-10-1	MDL No. :	MFCD21363743
Formula :	C12H14FN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FYGWJEDFEJZMIC-UHFFFAOYSA-N
M.W :	191.24	Pubchem ID :	155325
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.42
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	2.79
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	3.02
Consensus Log Po/w :	2.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.177 mg/ml ; 0.000924 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.585 mg/ml ; 0.00306 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.54
Solubility :	0.0549 mg/ml ; 0.000287 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301-H373	Packing Group:	Ⅲ
GHS Pictogram:

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