2-(5-Methylpyridin-2-yl)acetonitrile

Introduction

CAS No. :	38203-08-6	MDL No. :	MFCD09923761
Formula :	C8H8N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SFVRNNBFZQKRAQ-UHFFFAOYSA-N
M.W :	132.16	Pubchem ID :	583430
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.73
TPSA :	36.68 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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	3.24 mg/ml ; 0.0245 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	7.17 mg/ml ; 0.0542 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.179 mg/ml ; 0.00136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

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

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