Methyl 4-amino-6-methoxypicolinate

Introduction

CAS No. :	1443759-42-9	MDL No. :	MFCD28137663
Formula :	C8H10N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GSXFUCFDRMXIKB-UHFFFAOYSA-N
M.W :	182.18	Pubchem ID :	84070846
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.41
TPSA :	74.44 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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	0.47
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	5.39 mg/ml ; 0.0296 mol/l
Class :	Very soluble
Log S (Ali) :	-1.8
Solubility :	2.89 mg/ml ; 0.0159 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.87
Solubility :	2.46 mg/ml ; 0.0135 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

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

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