2-(5-Methoxypyridin-2-yl)acetonitrile

Introduction

CAS No. :	204067-34-5	MDL No. :	MFCD12028722
Formula :	C8H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QAYAOQFXJDGJCW-UHFFFAOYSA-N
M.W :	148.16	Pubchem ID :	21255263
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.25
TPSA :	45.91 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	-0.15
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	6.59 mg/ml ; 0.0445 mol/l
Class :	Very soluble
Log S (Ali) :	-1.04
Solubility :	13.4 mg/ml ; 0.0903 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.353 mg/ml ; 0.00238 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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