(R)-2-(9-(Pyridin-2-yl)-6-oxaspiro[4.5]decan-9-yl)acetonitrile

Introduction

CAS No. :	1401031-38-6	MDL No. :	MFCD28134617
Formula :	C16H20N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AJVYDBCIZBRGAK-OAHLLOKOSA-N
M.W :	256.34	Pubchem ID :	68314099
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.8
TPSA :	45.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	3.36
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	3.73
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.375 mg/ml ; 0.00146 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.557 mg/ml ; 0.00217 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.73
Solubility :	0.00473 mg/ml ; 0.0000185 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.32

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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