2-(Ethylamino)nicotinonitrile

Introduction

CAS No. :	52583-89-8	MDL No. :	MFCD09935524
Formula :	C8H9N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GPDBAOOTLKONEG-UHFFFAOYSA-N
M.W :	147.18	Pubchem ID :	15580944
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.06
TPSA :	48.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.01 mg/ml ; 0.00685 mol/l
Class :	Soluble
Log S (Ali) :	-2.45
Solubility :	0.519 mg/ml ; 0.00353 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.93
Solubility :	0.172 mg/ml ; 0.00117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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