Canonical Smiles : C1C=C2C(=Cc(=O)O2)C(O1)O
Inchi Key : Zrwpuffvaommnm-Uhfffaoysa-N
IUPAC : 4-Hydroxy-4,6-Dihydrofuro[3,2-C]Pyran-2-One
Pubchem ID : 4696
Smiles : O=C1OCCc2oc(O)cc21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 154.03
Volume : 139.767
Density : 1.102
nHA : 4
nHD : 1
nRot : 0
nRing : 2
Max Ring : 9
nHet: 4
fChar : 0
nRig : 11
Flexibility : 0
Stereo Centers : 0
TPSA : 59.67
logS : -1.627
logP: 1.333
logD7.4 : 1.514
ABSORPTION
Caco-2 Permeability : -4.683
MDCK Permeability : 0.0000324854
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.016
F20% : 0.01
F30% : 0.705
DISTRIBUTION
PPB : 0.802275
VD : 1.274
BBB Penetration : 0.235
Fu : 0.290275
METABOLISM
CYP 1A2 inhibitor : 0.547
CYP 1A2 substrate : 0.448
CYP 2C19 inhibitor : 0.075
CYP 2C19 substrate : 0.066
CYP 2C9 inhibitor : 0.056
CYP 2C9 substrate : 0.764
CYP 2D6 inhibitor : 0.025
CYP 2D6 substrate : 0.483
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.163
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MEDICINAL CHEMISTRY
QED : 0.558
SAscore : 3.402
Fsp : 0.286
MCE-18 : 24.444
NPscore : 0.666
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.344
DILI : 0.864
AMES Toxicity : 0.38
Rat Oral Acute Toxicity : 0.052
FDAMDD : 0.021
Skin Sensitization : 0.237
Carcinogencity : 0.53
Eye Corrosion : 0.022
Eye Irritation : 0.653
Respiratory Toxicity : 0.514
Bioconcentration Factor : 0.566
IGC50 : 2.753
LC50FM : 3.425
LC50DM : 3.786
NR-AR : 0.014
NR-AR-LBD: 0.005
NR-AhR : 0.804
NR-Aromatase : 0.015
NR-ER : 0.544
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.007
SR-ARE : 0.289
SR-ATAD5 : 0.025
SR-HSE : 0.111
SR-MMP : 0.064
SR-p53 : 0.084
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 14.074
t1/2 : 0.875
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