(3aR,5S,8aR,9aR)-5,8a-Dimethyl-3-methylene-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one

Introduction

CAS No. :	546-43-0	MDL No. :
Formula :	C15H20O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	232.32	Pubchem ID :	-
Synonyms :	Alant camphor;Inula camphor;AI3-31147;NSC 93131;NSC 333843;helenine;helenin;(+)-Alantolactone	Chemical Name :	(3aR,5S,8aR,9aR)-5,8a-Dimethyl-3-methylene-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.95
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	3.38
Log Po/w (WLOGP) :	3.24
Log Po/w (MLOGP) :	3.35
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	3.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.0904 mg/ml ; 0.000389 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.0569 mg/ml ; 0.000245 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.206 mg/ml ; 0.000885 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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