1256546-74-3 2-Oxaspiro[3.5]nonan-7-one

Introduction

CAS No. :	1256546-74-3	MDL No. :	MFCD22628754
Formula :	C8H12O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BDCXOUHNUCOJAW-UHFFFAOYSA-N
M.W :	140.18	Pubchem ID :	67126894
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.37
TPSA :	26.3 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) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	0.14
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	22.4 mg/ml ; 0.159 mol/l
Class :	Very soluble
Log S (Ali) :	-0.25
Solubility :	79.1 mg/ml ; 0.564 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	2.87 mg/ml ; 0.0205 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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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