3-(Cyanomethyl)picolinonitrile

Introduction

CAS No. :	5912-34-5	MDL No. :	MFCD07186240
Formula :	C8H5N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OAZZLWZPBSJOKZ-UHFFFAOYSA-N
M.W :	143.15	Pubchem ID :	4672598
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.47
TPSA :	60.47 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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	0.56
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	-0.51
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	0.73

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 :	5.47 mg/ml ; 0.0382 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	5.67 mg/ml ; 0.0396 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.379 mg/ml ; 0.00265 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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