3-Amino-6-ethynylpicolinonitrile

Introduction

CAS No. :	160602-48-2	MDL No. :	MFCD18816425
Formula :	C8H5N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KVBCRCSVCZOGSH-UHFFFAOYSA-N
M.W :	143.15	Pubchem ID :	19040788
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.29
TPSA :	62.7 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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	0.6
Log Po/w (MLOGP) :	-0.24
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	2.27 mg/ml ; 0.0159 mol/l
Class :	Very soluble
Log S (Ali) :	-1.97
Solubility :	1.54 mg/ml ; 0.0108 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	2.22 mg/ml ; 0.0155 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

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

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