Canonical Smiles : COC1=C(C=CC(=C1)C2C3COC(C3C(=O)O2)C4=CC(=C(C=C4)O)OC)O
Inchi Key : JOVBAVJQHJYOID-MDVLYUJXSA-N
IUPAC : (3S,3aS,6S,6aR)-3,6-bis(4-hydroxy-3-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
Pubchem ID : 44578390
Smiles : COC1=C(C=CC(=C1)C2C3COC(C3C(=O)O2)C4=CC(=C(C=C4)O)OC)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 372.12
Volume : 363.327
Density : 1.024
nHA : 7
nHD : 2
nRot : 4
nRing : 4
Max Ring : 8
nHet: 7
fChar : 0
nRig : 22
Flexibility : 0.182
Stereo Centers : 4
TPSA : 94.45
logS : -3.513
logP: 1.887
logD7.4 : 2.363
ABSORPTION
Caco-2 Permeability : -4.79
MDCK Permeability : 0.0000109461
Pgp-inhibitor : 0.024
Pgp-substrate : 0.001
HIA : 0.008
F20% : 0.005
F30% : 0.087
DISTRIBUTION
PPB : 0.932164
VD : 1.358
BBB Penetration : 0.103
Fu : 0.0671432
METABOLISM
CYP 1A2 inhibitor : 0.04
CYP 1A2 substrate : 0.822
CYP 2C19 inhibitor : 0.165
CYP 2C19 substrate : 0.593
CYP 2C9 inhibitor : 0.4
CYP 2C9 substrate : 0.872
CYP 2D6 inhibitor : 0.148
CYP 2D6 substrate : 0.821
CYP 3A4 inhibitor : 0.756
CYP 3A4 substrate : 0.538
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MEDICINAL CHEMISTRY
QED : 0.797
SAscore : 3.712
Fsp : 0.35
MCE-18 : 77.519
NPscore : 1.434
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.037
H-HT : 0.211
DILI : 0.535
AMES Toxicity : 0.257
Rat Oral Acute Toxicity : 0.28
FDAMDD : 0.122
Skin Sensitization : 0.199
Carcinogencity : 0.224
Eye Corrosion : 0.003
Eye Irritation : 0.427
Respiratory Toxicity : 0.067
Bioconcentration Factor : 1.456
IGC50 : 4.96
LC50FM : 6.118
LC50DM : 6.728
NR-AR : 0.193
NR-AR-LBD: 0.289
NR-AhR : 0.784
NR-Aromatase : 0.83
NR-ER : 0.189
NR-ER-LBD : 0.471
NR-PPAR-gamma : 0.662
SR-ARE : 0.551
SR-ATAD5 : 0.855
SR-HSE : 0.85
SR-MMP : 0.871
SR-p53 : 0.827
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.85
t1/2 : 0.447
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