2-(Tetrahydro-2H-pyran-4-yl)acetonitrile

Introduction

CAS No. :	850429-50-4	MDL No. :	MFCD04973733
Formula :	C7H11NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IOWDVKYQRLPOLY-UHFFFAOYSA-N
M.W :	125.17	Pubchem ID :	3759705
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.48
TPSA :	33.02 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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	16.8 mg/ml ; 0.134 mol/l
Class :	Very soluble
Log S (Ali) :	-0.77
Solubility :	21.1 mg/ml ; 0.168 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	7.44 mg/ml ; 0.0594 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

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

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