2-Phenyl-2-(pyridin-2-yl)acetonitrile

Introduction

CAS No. :	5005-36-7	MDL No. :	MFCD00023497
Formula :	C13H10N2	Boiling Point :	-
Linear Structure Formula :	(C6H5)(C5H4N)CH(CN)	InChI Key :	CAXNYFPECZCGFK-UHFFFAOYSA-N
M.W :	194.23	Pubchem ID :	95510
Synonyms :	α-Phenyl-2-pyridineacetonitrile;α-Phenyl-α-(2-pyridyl)acetonitrile;2-Pyridylphenylacetonitrile;NSC 16276	Chemical Name :	2-Phenyl-2-(pyridin-2-yl)acetonitrile

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.25
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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	2.74
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.306 mg/ml ; 0.00158 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.675 mg/ml ; 0.00347 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.68
Solubility :	0.00406 mg/ml ; 0.0000209 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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