2-Amino-4-(dimethylamino)nicotinonitrile

Introduction

CAS No. :	98694-73-6	MDL No. :	MFCD18803006
Formula :	C8H10N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JYHDOIVCIUAVJQ-UHFFFAOYSA-N
M.W :	162.19	Pubchem ID :	13438873
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.56
TPSA :	65.94 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	-0.33
Log Po/w (SILICOS-IT) :	0.14
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	3.11 mg/ml ; 0.0192 mol/l
Class :	Very soluble
Log S (Ali) :	-1.87
Solubility :	2.19 mg/ml ; 0.0135 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	2.28 mg/ml ; 0.014 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302+H312+H332	Packing Group:
GHS Pictogram:

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