Canonical Smiles : C1=Cc(=C(C=C1O)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Inchi Key : Qiwofdhuqpjcjf-Lsdhhaiusa-N
IUPAC : (2R,3R)-2-(2,4-Dihydroxyphenyl)-3,5,7-Trihydroxy-2,3-Dihydrochromen-4-One
Pubchem ID : 5458714
Smiles : O=C1C(O)c2c(O)cc(O)cc2OC1c1ccc(O)cc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 304.06
Volume : 285.403
Density : 1.065
nHA : 7
nHD : 5
nRot : 1
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 2
TPSA : 127.45
logS : -2.606
logP: 0.535
logD7.4 : -0.055
ABSORPTION
Caco-2 Permeability : -6.08
MDCK Permeability : 0.00000397417
Pgp-inhibitor : 0.007
Pgp-substrate : 0.023
HIA : 0.016
F20% : 0.886
F30% : 0.85
DISTRIBUTION
PPB : 0.840595
VD : 1.139
BBB Penetration : 0.036
Fu : 0.157787
METABOLISM
CYP 1A2 inhibitor : 0.059
CYP 1A2 substrate : 0.105
CYP 2C19 inhibitor : 0.039
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.417
CYP 2C9 substrate : 0.959
CYP 2D6 inhibitor : 0.147
CYP 2D6 substrate : 0.328
CYP 3A4 inhibitor : 0.222
CYP 3A4 substrate : 0.245
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MEDICINAL CHEMISTRY
QED : 0.536
SAscore : 3.62
Fsp : 0.133
MCE-18 : 61.471
NPscore : 1.509
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.114
H-HT : 0.208
DILI : 0.943
AMES Toxicity : 0.379
Rat Oral Acute Toxicity : 0.228
FDAMDD : 0.568
Skin Sensitization : 0.927
Carcinogencity : 0.046
Eye Corrosion : 0.003
Eye Irritation : 0.906
Respiratory Toxicity : 0.442
Bioconcentration Factor : 0.522
IGC50 : 3.775
LC50FM : 5.591
LC50DM : 5.889
NR-AR : 0.002
NR-AR-LBD: 0.187
NR-AhR : 0.917
NR-Aromatase : 0.722
NR-ER : 0.59
NR-ER-LBD : 0.846
NR-PPAR-gamma : 0.196
SR-ARE : 0.645
SR-ATAD5 : 0.025
SR-HSE : 0.254
SR-MMP : 0.926
SR-p53 : 0.452
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.411
t1/2 : 0.822
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