4746-97-8|1,4-Dioxaspiro[4.5]decan-8-one

Introduction

CAS No. :	4746-97-8	MDL No. :	MFCD00010214
Formula :	C8H12O3	Boiling Point :	-
Linear Structure Formula :	CO(CH2)4CO2(CH2)2	InChI Key :	VKRKCBWIVLSRBJ-UHFFFAOYSA-N
M.W :	156.18	Pubchem ID :	567415
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.75
TPSA :	35.53 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) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	-0.15
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.71
Solubility :	30.2 mg/ml ; 0.193 mol/l
Class :	Very soluble
Log S (Ali) :	-0.14
Solubility :	113.0 mg/ml ; 0.722 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.44
Solubility :	5.64 mg/ml ; 0.0361 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

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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