Ethyl 6-aminonicotinate

Introduction

CAS No. :	39658-41-8	MDL No. :	MFCD04972544
Formula :	C8H10N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FIKVWPJKNMTBBD-UHFFFAOYSA-N
M.W :	166.18	Pubchem ID :	235927
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.73
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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	0.48
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	0.782 mg/ml ; 0.0047 mol/l
Class :	Soluble
Log S (Ali) :	-3.04
Solubility :	0.152 mg/ml ; 0.000917 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.21 mg/ml ; 0.00726 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

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

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