Canonical Smiles : C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
Inchi Key : PZZRDJXEMZMZFD-KRLKJCFRSA-N
IUPAC : 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
Pubchem ID : 12309865
Smiles : O=c1c(OC2OCC(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 434.08
Volume : 395.851
Density : 1.097
nHA : 11
nHD : 7
nRot : 3
nRing : 4
Max Ring : 10
nHet: 11
fChar : 0
nRig : 24
Flexibility : 0.125
Stereo Centers : 4
TPSA : 190.28
logS : -4.028
logP: 0.382
logD7.4 : 1.062
ABSORPTION
Caco-2 Permeability : -6.164
MDCK Permeability : 0.00000543479
Pgp-inhibitor : 0.003
Pgp-substrate : 0.642
HIA : 0.661
F20% : 0.237
F30% : 0.998
DISTRIBUTION
PPB : 0.892678
VD : 0.875
BBB Penetration : 0.025
Fu : 0.126139
METABOLISM
CYP 1A2 inhibitor : 0.118
CYP 1A2 substrate : 0.048
CYP 2C19 inhibitor : 0.021
CYP 2C19 substrate : 0.046
CYP 2C9 inhibitor : 0.044
CYP 2C9 substrate : 0.347
CYP 2D6 inhibitor : 0.11
CYP 2D6 substrate : 0.18
CYP 3A4 inhibitor : 0.081
CYP 3A4 substrate : 0.013
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MEDICINAL CHEMISTRY
QED : 0.277
SAscore : 3.931
Fsp : 0.25
MCE-18 : 88.4
NPscore : 2.042
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.122
DILI : 0.978
AMES Toxicity : 0.836
Rat Oral Acute Toxicity : 0.066
FDAMDD : 0.046
Skin Sensitization : 0.316
Carcinogencity : 0.059
Eye Corrosion : 0.003
Eye Irritation : 0.333
Respiratory Toxicity : 0.03
Bioconcentration Factor : 0.882
IGC50 : 4.033
LC50FM : 5.092
LC50DM : 5.433
NR-AR : 0.052
NR-AR-LBD: 0.573
NR-AhR : 0.921
NR-Aromatase : 0.894
NR-ER : 0.413
NR-ER-LBD : 0.831
NR-PPAR-gamma : 0.948
SR-ARE : 0.504
SR-ATAD5 : 0.161
SR-HSE : 0.522
SR-MMP : 0.849
SR-p53 : 0.808
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 : 2
EXCRETION
CL : 5.229
t1/2 : 0.825
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