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Details of : 5-Hydroxy-4-(Hydroxymethyl)-Pyran-2-One
Canonical Smiles : C1=C(C(=Coc1=O)O)Co
Inchi Key : Yhvoegjcppeqkg-Uhfffaoysa-N
IUPAC : 5-Hydroxy-4-(Hydroxymethyl)Pyran-2-One
Pubchem ID : 24864462
Smiles : O=c1cc(CO)c(O)co1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 142.03
Volume : 131.027
Density : 1.084
nHA : 4
nHD : 2
nRot : 1
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 0
TPSA : 70.67
logS : 0.465
logP: -0.731
logD7.4 : -0.23
ABSORPTION
Caco-2 Permeability : -4.695
MDCK Permeability : 0.000171814
Pgp-inhibitor : 0
Pgp-substrate : 0.872
HIA : 0.011
F20% : 0.502
F30% : 0.992
DISTRIBUTION
PPB : 0.491258
VD : 0.678
BBB Penetration : 0.09
Fu : 0.683309
METABOLISM
CYP 1A2 inhibitor : 0.241
CYP 1A2 substrate : 0.238
CYP 2C19 inhibitor : 0.032
CYP 2C19 substrate : 0.056
CYP 2C9 inhibitor : 0.006
CYP 2C9 substrate : 0.342
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.444
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.125
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MEDICINAL CHEMISTRY
QED : 0.571
SAscore : 2.699
Fsp : 0.167
MCE-18 : 6
NPscore : 1.608
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.074
H-HT : 0.104
DILI : 0.336
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.189
FDAMDD : 0.018
Skin Sensitization : 0.599
Carcinogencity : 0.802
Eye Corrosion : 0.232
Eye Irritation : 0.977
Respiratory Toxicity : 0.206
Bioconcentration Factor : 0.35
IGC50 : 1.768
LC50FM : 3.062
LC50DM : 3.427
NR-AR : 0.068
NR-AR-LBD: 0.017
NR-AhR : 0.101
NR-Aromatase : 0.02
NR-ER : 0.135
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.004
SR-ARE : 0.082
SR-ATAD5 : 0.016
SR-HSE : 0.013
SR-MMP : 0.017
SR-p53 : 0.016
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 : 0
EXCRETION
CL : 10.999
t1/2 : 0.923
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