(1aR,1bR,4aS,7R,7aS,9aR)-7,9a-Dimethyl-4-methylenedecahydro-3H-oxireno[2',3':7,8]naphtho[8a,1-b]fura

Introduction

CAS No. :	50906-56-4	MDL No. :	MFCD09859140
Formula :	C15H20O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QWQSMEDUZQDVLA-KPHNHPKPSA-N
M.W :	248.32	Pubchem ID :	6543478
Synonyms :		Chemical Name :	(1aR,1bR,4aS,7R,7aS,9aR)-7,9a-Dimethyl-4-methylenedecahydro-3H-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3-one

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.73
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) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	2.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.245 mg/ml ; 0.000989 mol/l
Class :	Soluble
Log S (Ali) :	-3.04
Solubility :	0.224 mg/ml ; 0.000904 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 :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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