69947-09-7 1,4-Dioxaspiro[4.5]decane-8-carbonitrile

Introduction

CAS No. :	69947-09-7	MDL No. :	MFCD09037879
Formula :	C9H13NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WZWQNWWFCHNJON-UHFFFAOYSA-N
M.W :	167.21	Pubchem ID :	11116433
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.11
TPSA :	42.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.26
Solubility :	9.17 mg/ml ; 0.0548 mol/l
Class :	Very soluble
Log S (Ali) :	-1.07
Solubility :	14.2 mg/ml ; 0.0848 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.42
Solubility :	6.42 mg/ml ; 0.0384 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	3276
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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