6-Hydroxyhexahydro-2H-3,5-methanocyclopenta[b]furan-2-one

Introduction

CAS No. :	92343-46-9	MDL No. :	MFCD00988184
Formula :	C8H10O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SCDJKGVPVLZLED-UHFFFAOYSA-N
M.W :	154.16	Pubchem ID :	432639
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.67
TPSA :	46.53 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) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	0.08
Log Po/w (WLOGP) :	-0.07
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	22.0 mg/ml ; 0.142 mol/l
Class :	Very soluble
Log S (Ali) :	-0.61
Solubility :	37.7 mg/ml ; 0.245 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.02
Solubility :	163.0 mg/ml ; 1.05 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.76

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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