Canonical Smiles : C1=Cc(=C(C=C1C=Cc(=O)C2=C(C=C(C=C2)Oc3C(C(C(C(O3)Co)O)O)O)O)O)O
Inchi Key : Qmvodikhhirsgi-Orcrqegfsa-N
IUPAC : (E)-3-(3,4-Dihydroxyphenyl)-1-[2-Hydroxy-4-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyphenyl]Prop-2-En-1-One
Pubchem ID : 12303942
Smiles : O=C(C=Cc1ccc(O)c(O)c1)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 434.12
Volume : 412.913
Density : 1.051
nHA : 10
nHD : 7
nRot : 6
nRing : 3
Max Ring : 6
nHet: 10
fChar : 0
nRig : 20
Flexibility : 0.3
Stereo Centers : 5
TPSA : 177.14
logS : -3.029
logP: 0.452
logD7.4 : 0.96
ABSORPTION
Caco-2 Permeability : -6.228
MDCK Permeability : 0.00000811745
Pgp-inhibitor : 0.001
Pgp-substrate : 0.294
HIA : 0.762
F20% : 0.032
F30% : 0.998
DISTRIBUTION
PPB : 0.973041
VD : 0.588
BBB Penetration : 0.42
Fu : 0.025787
METABOLISM
CYP 1A2 inhibitor : 0.188
CYP 1A2 substrate : 0.032
CYP 2C19 inhibitor : 0.028
CYP 2C19 substrate : 0.055
CYP 2C9 inhibitor : 0.009
CYP 2C9 substrate : 0.288
CYP 2D6 inhibitor : 0.083
CYP 2D6 substrate : 0.262
CYP 3A4 inhibitor : 0.09
CYP 3A4 substrate : 0.034
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MEDICINAL CHEMISTRY
QED : 0.184
SAscore : 3.784
Fsp : 0.286
MCE-18 : 70.778
NPscore : 1.568
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 4
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.026
H-HT : 0.118
DILI : 0.774
AMES Toxicity : 0.825
Rat Oral Acute Toxicity : 0.337
FDAMDD : 0.039
Skin Sensitization : 0.888
Carcinogencity : 0.797
Eye Corrosion : 0.003
Eye Irritation : 0.054
Respiratory Toxicity : 0.086
Bioconcentration Factor : 0.94
IGC50 : 4.91
LC50FM : 5.893
LC50DM : 5.594
NR-AR : 0.026
NR-AR-LBD: 0.544
NR-AhR : 0.852
NR-Aromatase : 0.871
NR-ER : 0.253
NR-ER-LBD : 0.054
NR-PPAR-gamma : 0.643
SR-ARE : 0.8
SR-ATAD5 : 0.508
SR-HSE : 0.914
SR-MMP : 0.932
SR-p53 : 0.892
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 9
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 8.598
t1/2 : 0.712
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