Canonical Smiles : CC1(CC(OC1=O)CC(C)(C2COC3=C(O2)C4=C(C=C3)C=CC(=O)O4)O)O
Inchi Key : KBLZMFGBGGWQCK-UHFFFAOYSA-N
IUPAC : 2-[2-hydroxy-1-(4-hydroxy-4-methyl-5-oxooxolan-2-yl)propan-2-yl]-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
Pubchem ID : 10407168
Smiles : CC1(CC(OC1=O)CC(C)(C2COC3=C(O2)C4=C(C=C3)C=CC(=O)O4)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 376.12
Volume : 357.457
Density : 1.052
nHA : 8
nHD : 2
nRot : 3
nRing : 4
Max Ring : 14
nHet: 8
fChar : 0
nRig : 23
Flexibility : 0.13
Stereo Centers : 4
TPSA : 115.43
logS : -3.427
logP: 1.386
logD7.4 : 1.024
ABSORPTION
Caco-2 Permeability : -4.954
MDCK Permeability : 0.0000348056
Pgp-inhibitor : 0.892
Pgp-substrate : 0.002
HIA : 0.01
F20% : 0.053
F30% : 0.925
DISTRIBUTION
PPB : 0.830648
VD : 0.856
BBB Penetration : 0.218
Fu : 0.111322
METABOLISM
CYP 1A2 inhibitor : 0.124
CYP 1A2 substrate : 0.57
CYP 2C19 inhibitor : 0.072
CYP 2C19 substrate : 0.594
CYP 2C9 inhibitor : 0.081
CYP 2C9 substrate : 0.509
CYP 2D6 inhibitor : 0.287
CYP 2D6 substrate : 0.478
CYP 3A4 inhibitor : 0.219
CYP 3A4 substrate : 0.38
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MEDICINAL CHEMISTRY
QED : 0.605
SAscore : 4.523
Fsp : 0.474
MCE-18 : 87.286
NPscore : 2.315
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 : 0.02
H-HT : 0.829
DILI : 0.953
AMES Toxicity : 0.022
Rat Oral Acute Toxicity : 0.085
FDAMDD : 0.435
Skin Sensitization : 0.088
Carcinogencity : 0.945
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.004
Bioconcentration Factor : 1.003
IGC50 : 2.841
LC50FM : 2.739
LC50DM : 4.277
NR-AR : 0.564
NR-AR-LBD: 0.503
NR-AhR : 0.338
NR-Aromatase : 0.749
NR-ER : 0.203
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.962
SR-ARE : 0.627
SR-ATAD5 : 0.572
SR-HSE : 0.098
SR-MMP : 0.751
SR-p53 : 0.919
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.282
t1/2 : 0.461
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