3,9-Di(cyclohex-3-en-1-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane

Introduction

CAS No. :	6600-31-3	MDL No. :	MFCD00023815
Formula :	C19H28O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WKTJXDHLMJKSGI-UHFFFAOYSA-N
M.W :	320.42	Pubchem ID :	98143
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.79
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.12
TPSA :	36.92 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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.77
Log Po/w (XLOGP3) :	3.16
Log Po/w (WLOGP) :	3.43
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.0661 mg/ml ; 0.000206 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.0794 mg/ml ; 0.000248 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.22
Solubility :	1.91 mg/ml ; 0.00597 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	5.54

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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