(3aR,4aS,8aR,9aR)-8a-Methyl-3,5-dimethylenedecahydronaphtho[2,3-b]furan-2(3H)-one

Introduction

CAS No. :	470-17-7	MDL No. :	MFCD08689940
Formula :	C15H20O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CVUANYCQTOGILD-QVHKTLOISA-N
M.W :	232.32	Pubchem ID :	73285
Synonyms :	(+)-Isoalantolactone;Isohelenin;NSC 601353;NSC 241036	Chemical Name :	(3aR,4aS,8aR,9aR)-8a-Methyl-3,5-dimethylenedecahydronaphtho[2,3-b]furan-2(3H)-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) :	-5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	3.42
Log Po/w (WLOGP) :	3.24
Log Po/w (MLOGP) :	3.35
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0853 mg/ml ; 0.000367 mol/l
Class :	Soluble
Log S (Ali) :	-3.65
Solubility :	0.0517 mg/ml ; 0.000223 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.3
Solubility :	0.116 mg/ml ; 0.0005 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.74

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

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