Methyl 2-amino-4-methylnicotinate

Introduction

CAS No. :	76336-16-8	MDL No. :	MFCD09837641
Formula :	C8H10N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LEZPWOSVPDIICC-UHFFFAOYSA-N
M.W :	166.18	Pubchem ID :	29919422
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.89
TPSA :	65.21 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	0.48
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	2.05 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (Ali) :	-2.24
Solubility :	0.96 mg/ml ; 0.00577 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.25 mg/ml ; 0.00755 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

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

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