Methyl 2-hydroxy-6-methylisonicotinate

Introduction

CAS No. :	98491-78-2	MDL No. :	MFCD13188667
Formula :	C8H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UAWGJLZPZYXSBO-UHFFFAOYSA-N
M.W :	167.16	Pubchem ID :	14117784
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.51
TPSA :	59.42 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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	0.48
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	1.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	2.68 mg/ml ; 0.016 mol/l
Class :	Very soluble
Log S (Ali) :	-1.92
Solubility :	2.01 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	2.08 mg/ml ; 0.0124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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