(2R,3aS,6S,6aS,7R,10R,11aR,11bS)-2-(Furan-3-yl)-11b-methyloctahydro-4H-3a,6:7,10-dimethanofuro[2,3-c

Introduction

CAS No. :	20086-06-0	MDL No. :	MFCD16660673
Formula :	C19H20O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	344.36	Pubchem ID :	-
Synonyms :		Chemical Name :	(2R,3aS,6S,6aS,7R,10R,11aR,11bS)-2-(Furan-3-yl)-11b-methyloctahydro-4H-3a,6:7,10-dimethanofuro[2,3-c]oxepino[4,5-e]oxepine-4,8(6H)-dione

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.68
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.83
TPSA :	74.97 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.189 mg/ml ; 0.000549 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.269 mg/ml ; 0.000781 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.129 mg/ml ; 0.000374 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	5.92

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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