Ethyl 5-amino-3-methoxypicolinate

Introduction

CAS No. :	872355-72-1	MDL No. :	MFCD19382463
Formula :	C9H12N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZMHAZQHWYXRMSM-UHFFFAOYSA-N
M.W :	196.20	Pubchem ID :	60058585
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.22
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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	-0.17
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	5.52 mg/ml ; 0.0281 mol/l
Class :	Very soluble
Log S (Ali) :	-1.84
Solubility :	2.83 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	1.03 mg/ml ; 0.00526 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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

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