Canonical Smiles : CC(CC1C=C(C(=O)O1)CO)(C2COC3=C(O2)C4=C(C=C3)C=CC(=O)O4)O
Inchi Key : GDPHCYVELMTBIG-UHFFFAOYSA-N
IUPAC : 2-[2-hydroxy-1-[4-(hydroxymethyl)-5-oxo-2H-furan-2-yl]propan-2-yl]-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
Pubchem ID : 10339358
Smiles : CC(O)(Cc1cc(CO)c(O)o1)C1COc2ccc3ccc(=O)oc3c2O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 374.1
Volume : 354.821
Density : 1.054
nHA : 8
nHD : 3
nRot : 4
nRing : 4
Max Ring : 14
nHet: 8
fChar : 0
nRig : 22
Flexibility : 0.182
Stereo Centers : 2
TPSA : 122.5
logS : -3.38
logP: 1.448
logD7.4 : 1.362
ABSORPTION
Caco-2 Permeability : -4.944
MDCK Permeability : 0.000013819
Pgp-inhibitor : 0.003
Pgp-substrate : 0.009
HIA : 0.025
F20% : 0.09
F30% : 0.993
DISTRIBUTION
PPB : 0.848142
VD : 0.6
BBB Penetration : 0.048
Fu : 0.101219
METABOLISM
CYP 1A2 inhibitor : 0.742
CYP 1A2 substrate : 0.537
CYP 2C19 inhibitor : 0.058
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.249
CYP 2C9 substrate : 0.384
CYP 2D6 inhibitor : 0.564
CYP 2D6 substrate : 0.807
CYP 3A4 inhibitor : 0.135
CYP 3A4 substrate : 0.262
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MEDICINAL CHEMISTRY
QED : 0.59
SAscore : 4.176
Fsp : 0.316
MCE-18 : 75.84
NPscore : 1.596
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.575
DILI : 0.952
AMES Toxicity : 0.152
Rat Oral Acute Toxicity : 0.742
FDAMDD : 0.034
Skin Sensitization : 0.166
Carcinogencity : 0.904
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.011
Bioconcentration Factor : 0.555
IGC50 : 3.022
LC50FM : 3.67
LC50DM : 3.892
NR-AR : 0.322
NR-AR-LBD: 0.114
NR-AhR : 0.716
NR-Aromatase : 0.756
NR-ER : 0.223
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.881
SR-ARE : 0.602
SR-ATAD5 : 0.189
SR-HSE : 0.053
SR-MMP : 0.571
SR-p53 : 0.812
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 12.485
t1/2 : 0.834
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