6-Methyl-2-pyridinecarboxylic acid

Introduction

CAS No. :	934-60-1	MDL No. :	MFCD00023481
Formula :	C7H7NO2	Boiling Point :	-
Linear Structure Formula :	NC5H3(CH3)CO2H	InChI Key :	LTUUGSGSUZRPRV-UHFFFAOYSA-N
M.W :	137.14	Pubchem ID :	70282
Synonyms :	6-Methylpyridine-2-carboxylic acid	Chemical Name :	6-Methyl-2-pyridinecarboxylic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.16
TPSA :	50.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.86
Log Po/w (XLOGP3) :	1.11
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	-0.78
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	2.34 mg/ml ; 0.0171 mol/l
Class :	Very soluble
Log S (Ali) :	-1.76
Solubility :	2.4 mg/ml ; 0.0175 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.76
Solubility :	2.41 mg/ml ; 0.0175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

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

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