2,6-Dimethoxynicotinic acid

Introduction

CAS No. :	16727-43-8	MDL No. :	MFCD00075582
Formula :	C8H9NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SDJQZCSCHUIITF-UHFFFAOYSA-N
M.W :	183.16	Pubchem ID :	853178
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.18
TPSA :	68.65 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	-0.78
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	0.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	3.31 mg/ml ; 0.0181 mol/l
Class :	Very soluble
Log S (Ali) :	-2.02
Solubility :	1.75 mg/ml ; 0.00955 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	4.06 mg/ml ; 0.0222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

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

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