7-Methyl-1,4-dioxaspiro[4.5]decan-8-one

Introduction

CAS No. :	702-69-2	MDL No. :	MFCD13189957
Formula :	C9H14O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	170.21	Pubchem ID :	-
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 :	43.56
TPSA :	35.53 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) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	1.12
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	11.6 mg/ml ; 0.0682 mol/l
Class :	Very soluble
Log S (Ali) :	-0.74
Solubility :	30.7 mg/ml ; 0.18 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.61
Solubility :	4.21 mg/ml ; 0.0247 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.25

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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