Canonical Smiles : Coc1=Cc(=Cc(=C1Oc(Co)C(C2=Cc(=C(C=C2)Oc3C(C(C(C(O3)Co)O)O)O)Oc)O)Oc)C=Cco
Inchi Key : Xmgkcjucyblmby-Plngdyqasa-N
IUPAC : 2-[4-[1,3-Dihydroxy-2-[4-[(Z)-3-Hydroxyprop-1-Enyl]-2,6-Dimethoxyphenoxy]Propyl]-2-Methoxyphenoxy]-6-(Hydroxymethyl)Oxane-3,4,5-Triol
Pubchem ID : 131752580
Smiles : COc1cc(C(O)C(CO)Oc2c(OC)cc(C=CCO)cc2OC)ccc1OC1OC(CO)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 568.22
Volume : 545.696
Density : 1.041
nHA : 13
nHD : 7
nRot : 13
nRing : 3
Max Ring : 6
nHet: 13
fChar : 0
nRig : 19
Flexibility : 0.684
Stereo Centers : 7
TPSA : 196.99
logS : -2.025
logP: -0.581
logD7.4 : 0.547
ABSORPTION
Caco-2 Permeability : -5.935
MDCK Permeability : 0.0000870685
Pgp-inhibitor : 0.002
Pgp-substrate : 0.974
HIA : 0.866
F20% : 0.434
F30% : 0.967
DISTRIBUTION
PPB : 0.324518
VD : 0.357
BBB Penetration : 0.547
Fu : 0.292349
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.101
CYP 2C19 inhibitor : 0.004
CYP 2C19 substrate : 0.841
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.256
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.289
CYP 3A4 inhibitor : 0.008
CYP 3A4 substrate : 0.073
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MEDICINAL CHEMISTRY
QED : 0.161
SAscore : 4.344
Fsp : 0.481
MCE-18 : 74.75
NPscore : 1.708
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.143
H-HT : 0.269
DILI : 0.142
AMES Toxicity : 0.08
Rat Oral Acute Toxicity : 0.045
FDAMDD : 0.036
Skin Sensitization : 0.066
Carcinogencity : 0.057
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.004
Bioconcentration Factor : 0.554
IGC50 : 1.945
LC50FM : 2.975
LC50DM : 3.182
NR-AR : 0.798
NR-AR-LBD: 0.273
NR-AhR : 0.035
NR-Aromatase : 0.635
NR-ER : 0.144
NR-ER-LBD : 0.256
NR-PPAR-gamma : 0.011
SR-ARE : 0.317
SR-ATAD5 : 0.532
SR-HSE : 0.023
SR-MMP : 0.123
SR-p53 : 0.339
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.417
t1/2 : 0.637
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