Methyl 3-aminoisonicotinate

Introduction

CAS No. :	55279-30-6	MDL No. :	MFCD02082535
Formula :	C7H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XLQIGLBALJNHKR-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	1488824
Synonyms :		Chemical Name :	Methyl 3-aminoisonicotinate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.92
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) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	0.58
Log Po/w (WLOGP) :	0.46
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	5.78 mg/ml ; 0.038 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	4.57 mg/ml ; 0.03 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	2.87 mg/ml ; 0.0188 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273	UN#:	N/A
Hazard Statements:	H302-H412	Packing Group:	N/A
GHS Pictogram:

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