2,4,6-Trimethylpyridine

Introduction

CAS No. :	108-75-8	MDL No. :	MFCD00006338
Formula :	C8H11N	Boiling Point :	-
Linear Structure Formula :	(CH3)3H2C5N	InChI Key :	BWZVCCNYKMEVEX-UHFFFAOYSA-N
M.W :	121.18	Pubchem ID :	7953
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.13
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) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	0.652 mg/ml ; 0.00538 mol/l
Class :	Soluble
Log S (Ali) :	-1.77
Solubility :	2.04 mg/ml ; 0.0169 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.0882 mg/ml ; 0.000728 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.14

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P270-P271-P280-P301+P312+P330-P303+P361+P353-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	1992
Hazard Statements:	H226-H302+H332-H311-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine