(E)-3-(2-((1S,4aS,5R,6R,8aS)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthale

Introduction

CAS No. :	134418-28-3	MDL No. :	MFCD03093712
Formula :	C20H28O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	332.43	Pubchem ID :	-
Synonyms :		Chemical Name :	(E)-3-(2-((1S,4aS,5R,6R,8aS)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethylidene)furan-2(3H)-one

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.65
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	93.58
TPSA :	66.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	3.38
Log Po/w (WLOGP) :	3.12
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.83
Solubility :	0.0489 mg/ml ; 0.000147 mol/l
Class :	Soluble
Log S (Ali) :	-4.46
Solubility :	0.0115 mg/ml ; 0.0000346 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.307 mg/ml ; 0.000923 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	5.43

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

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