Canonical Smiles : C1=Cc(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)Oc4C(C(C(C(O4)Co)O)O)O
Inchi Key : Oiubyzltfslsby-Hmgrveaosa-N
IUPAC : 3,5,7-Trihydroxy-2-[3-Hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyphenyl]Chromen-4-One
Pubchem ID : 5320844
Smiles : O=c1c(O)c(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(O)c2)oc2cc(O)cc(O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 464.1
Volume : 421.937
Density : 1.1
nHA : 12
nHD : 8
nRot : 4
nRing : 4
Max Ring : 10
nHet: 12
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 5
TPSA : 210.51
logS : -3.875
logP: -0.127
logD7.4 : 0.491
ABSORPTION
Caco-2 Permeability : -6.281
MDCK Permeability : 0.0000123583
Pgp-inhibitor : 0.004
Pgp-substrate : 0.768
HIA : 0.786
F20% : 0.344
F30% : 0.998
DISTRIBUTION
PPB : 0.889917
VD : 0.9
BBB Penetration : 0.023
Fu : 0.112046
METABOLISM
CYP 1A2 inhibitor : 0.076
CYP 1A2 substrate : 0.038
CYP 2C19 inhibitor : 0.012
CYP 2C19 substrate : 0.047
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.212
CYP 2D6 inhibitor : 0.051
CYP 2D6 substrate : 0.166
CYP 3A4 inhibitor : 0.084
CYP 3A4 substrate : 0.01
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MEDICINAL CHEMISTRY
QED : 0.245
SAscore : 4.031
Fsp : 0.286
MCE-18 : 91
NPscore : 2.129
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.045
H-HT : 0.122
DILI : 0.981
AMES Toxicity : 0.796
Rat Oral Acute Toxicity : 0.046
FDAMDD : 0.01
Skin Sensitization : 0.098
Carcinogencity : 0.044
Eye Corrosion : 0.003
Eye Irritation : 0.02
Respiratory Toxicity : 0.023
Bioconcentration Factor : 0.862
IGC50 : 3.816
LC50FM : 4.443
LC50DM : 5.152
NR-AR : 0.088
NR-AR-LBD: 0.477
NR-AhR : 0.891
NR-Aromatase : 0.908
NR-ER : 0.352
NR-ER-LBD : 0.42
NR-PPAR-gamma : 0.928
SR-ARE : 0.341
SR-ATAD5 : 0.22
SR-HSE : 0.249
SR-MMP : 0.706
SR-p53 : 0.792
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.417
t1/2 : 0.801
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