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
Inchi Key : Rnvudwoqyywxbj-Bwyunelbsa-N
IUPAC : 5,7-Dihydroxy-2-(4-Hydroxyphenyl)-3-[(2S,3R,4S,5R)-3,4,5-Trihydroxyoxan-2-Yl]Oxychromen-4-One
Pubchem ID : 21310440
Smiles : O=c1c(OC2OCC(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 418.09
Volume : 387.061
Density : 1.08
nHA : 10
nHD : 6
nRot : 3
nRing : 4
Max Ring : 10
nHet: 10
fChar : 0
nRig : 24
Flexibility : 0.125
Stereo Centers : 4
TPSA : 170.05
logS : -4.014
logP: 0.8
logD7.4 : 1.556
ABSORPTION
Caco-2 Permeability : -5.983
MDCK Permeability : 0.00000594381
Pgp-inhibitor : 0.004
Pgp-substrate : 0.668
HIA : 0.447
F20% : 0.065
F30% : 0.997
DISTRIBUTION
PPB : 0.910372
VD : 0.945
BBB Penetration : 0.034
Fu : 0.101804
METABOLISM
CYP 1A2 inhibitor : 0.11
CYP 1A2 substrate : 0.048
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.052
CYP 2C9 inhibitor : 0.042
CYP 2C9 substrate : 0.66
CYP 2D6 inhibitor : 0.207
CYP 2D6 substrate : 0.195
CYP 3A4 inhibitor : 0.099
CYP 3A4 substrate : 0.023
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MEDICINAL CHEMISTRY
QED : 0.35
SAscore : 3.804
Fsp : 0.25
MCE-18 : 85
NPscore : 1.945
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.026
H-HT : 0.096
DILI : 0.976
AMES Toxicity : 0.792
Rat Oral Acute Toxicity : 0.087
FDAMDD : 0.024
Skin Sensitization : 0.102
Carcinogencity : 0.181
Eye Corrosion : 0.003
Eye Irritation : 0.089
Respiratory Toxicity : 0.03
Bioconcentration Factor : 0.803
IGC50 : 4.126
LC50FM : 5.062
LC50DM : 5.337
NR-AR : 0.072
NR-AR-LBD: 0.598
NR-AhR : 0.931
NR-Aromatase : 0.942
NR-ER : 0.51
NR-ER-LBD : 0.821
NR-PPAR-gamma : 0.948
SR-ARE : 0.486
SR-ATAD5 : 0.201
SR-HSE : 0.38
SR-MMP : 0.843
SR-p53 : 0.863
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.459
t1/2 : 0.7
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