3-Carboxy-1-methylpyridin-1-ium chloride

Introduction

CAS No. :	6138-41-6	MDL No. :	MFCD00077250
Formula :	C7H8ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TZSYLWAXZMNUJB-UHFFFAOYSA-N
M.W :	173.60	Pubchem ID :	134606
Synonyms :	Trigonelline Hydrochloride;Trigonelline chloride;N-methyl Nicotinic Acid Betaine;Trigonelline (chloride);Gynesine Hydrochloride;Coffearine Hydrochloride;Nicotinic acid N-methylbetaine Hydrochloride	Chemical Name :	3-Carboxy-1-methylpyridin-1-ium chloride

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.85
TPSA :	41.18 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.17
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	-2.79
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	0.36
Consensus Log Po/w :	-0.73

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.45 mg/ml ; 0.00833 mol/l
Class :	Soluble
Log S (Ali) :	-1.78
Solubility :	2.91 mg/ml ; 0.0168 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.94
Solubility :	20.2 mg/ml ; 0.116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.12

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

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