(3aS,9aR,10aR,10bS,E)-6,9a-Dimethyl-3-methylene-3a,4,5,8,9,9a,10a,10b-octahydrooxireno[2',3':9,10]cy

Introduction

CAS No. :	20554-84-1	MDL No. :
Formula :	C15H20O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	248.32	Pubchem ID :	-
Synonyms :	(-)-Parthenolide	Chemical Name :	(3aS,9aR,10aR,10bS,E)-6,9a-Dimethyl-3-methylene-3a,4,5,8,9,9a,10a,10b-octahydrooxireno[2',3':9,10]cyclodeca[1,2-b]furan-2(3H)-one

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.34
TPSA :	38.83 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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.348 mg/ml ; 0.0014 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.398 mg/ml ; 0.0016 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.402 mg/ml ; 0.00162 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.64

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

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