(3aR,4S,5R,6aS)-5-Hydroxy-4-(hydroxymethyl)hexahydro-2H-cyclopenta[b]furan-2-one

Introduction

CAS No. :	32233-40-2	MDL No. :
Formula :	C8H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VYTZWRCSPHQSFX-GBNDHIKLSA-N
M.W :	172.18	Pubchem ID :	2724453
Synonyms :	Corey Lactone Diol	Chemical Name :	(3aR,4S,5R,6aS)-5-Hydroxy-4-(hydroxymethyl)hexahydro-2H-cyclopenta[b]furan-2-one

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.95
TPSA :	66.76 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) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	-0.22
Log Po/w (WLOGP) :	-0.71
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	0.11
Consensus Log Po/w :	0.0

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.7
Solubility :	34.1 mg/ml ; 0.198 mol/l
Class :	Very soluble
Log S (Ali) :	-0.72
Solubility :	32.4 mg/ml ; 0.188 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.22
Solubility :	288.0 mg/ml ; 1.67 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.34

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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