Canonical Smiles : Cc1C(C(Cc(O1)C2=C(C=C(C3=C2Oc(=Cc3=O)C4=Cc=C(C=C4)O)O)Oc)O)O
Inchi Key : Rutghcuxabpjtj-Vaxhspnusa-N
IUPAC : 8-[(2S,4S,5S,6R)-4,5-Dihydroxy-6-Methyloxan-2-Yl]-5-Hydroxy-2-(4-Hydroxyphenyl)-7-Methoxychromen-4-One
Pubchem ID : 131704
Smiles : COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1C1CC(O)C(O)C(C)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 414.13
Volume : 404.072
Density : 1.025
nHA : 8
nHD : 4
nRot : 3
nRing : 4
Max Ring : 10
nHet: 8
fChar : 0
nRig : 24
Flexibility : 0.125
Stereo Centers : 4
TPSA : 129.59
logS : -4.122
logP: 3.016
logD7.4 : 2.657
ABSORPTION
Caco-2 Permeability : -5.197
MDCK Permeability : 0.00000772398
Pgp-inhibitor : 0.002
Pgp-substrate : 0.95
HIA : 0.538
F20% : 0.022
F30% : 0.996
DISTRIBUTION
PPB : 0.911164
VD : 0.942
BBB Penetration : 0.014
Fu : 0.0862969
METABOLISM
CYP 1A2 inhibitor : 0.239
CYP 1A2 substrate : 0.744
CYP 2C19 inhibitor : 0.054
CYP 2C19 substrate : 0.13
CYP 2C9 inhibitor : 0.312
CYP 2C9 substrate : 0.91
CYP 2D6 inhibitor : 0.044
CYP 2D6 substrate : 0.378
CYP 3A4 inhibitor : 0.117
CYP 3A4 substrate : 0.167
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MEDICINAL CHEMISTRY
QED : 0.514
SAscore : 3.927
Fsp : 0.318
MCE-18 : 83.621
NPscore : 2.023
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 : 0.032
H-HT : 0.204
DILI : 0.951
AMES Toxicity : 0.708
Rat Oral Acute Toxicity : 0.467
FDAMDD : 0.466
Skin Sensitization : 0.354
Carcinogencity : 0.43
Eye Corrosion : 0.003
Eye Irritation : 0.109
Respiratory Toxicity : 0.328
Bioconcentration Factor : 0.963
IGC50 : 4.593
LC50FM : 6.078
LC50DM : 5.771
NR-AR : 0.034
NR-AR-LBD: 0.147
NR-AhR : 0.955
NR-Aromatase : 0.951
NR-ER : 0.545
NR-ER-LBD : 0.846
NR-PPAR-gamma : 0.955
SR-ARE : 0.836
SR-ATAD5 : 0.613
SR-HSE : 0.48
SR-MMP : 0.918
SR-p53 : 0.89
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.921
t1/2 : 0.362
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