6-Methyl-2-vinylpyridine

Introduction

CAS No. :	1122-70-9	MDL No. :	MFCD00129055
Formula :	C8H9N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VMWGBWNAHAUQIO-UHFFFAOYSA-N
M.W :	119.16	Pubchem ID :	70735
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.29
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) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	2.59
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	0.592 mg/ml ; 0.00497 mol/l
Class :	Soluble
Log S (Ali) :	-1.96
Solubility :	1.31 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.186 mg/ml ; 0.00156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Danger	Class:	6.1,3
Precautionary Statements:	P501-P273-P272-P260-P270-P262-P202-P240-P210-P233-P201-P243-P241-P242-P271-P264-P280-P370+P378-P391-P308+P311-P361+P364-P303+P361+P353-P333+P313-P301+P330+P331-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P403+P235-P405	UN#:	2929
Hazard Statements:	H310-H301-H314-H370-H373-H317-H341-H335-H411-H226	Packing Group:	Ⅱ
GHS Pictogram:

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