(3aR,4S,5R,6aS)-4-(Hydroxymethyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate

Introduction

CAS No. :	39746-00-4	MDL No. :	MFCD00674102
Formula :	C15H16O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OBRRYUZUDKVCOO-FVCCEPFGSA-N
M.W :	276.28	Pubchem ID :	2724454
Synonyms :		Chemical Name :	(3aR,4S,5R,6aS)-4-(Hydroxymethyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.59
TPSA :	72.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	1.69
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	1.01 mg/ml ; 0.00366 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.684 mg/ml ; 0.00248 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.56
Solubility :	0.759 mg/ml ; 0.00275 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.48

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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