Canonical Smiles : Cc(=Ccc1=C(C2=C(C=C1O)Oc(=Cc2=O)C3=C(C=C(C=C3)O)O)O)C
Inchi Key : Ywuvfgztdljvcr-Uhfffaoysa-N
IUPAC : 2-(2,4-Dihydroxyphenyl)-5,7-Dihydroxy-6-(3-Methylbut-2-Enyl)Chromen-4-One
Pubchem ID : 399491
Smiles : CC(C)=CCc1c(O)cc2oc(-c3ccc(O)cc3O)cc(=O)c2c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 354.11
Volume : 357.82
Density : 0.99
nHA : 6
nHD : 4
nRot : 3
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 19
Flexibility : 0.158
Stereo Centers : 0
TPSA : 111.13
logS : -3.204
logP: 4.809
logD7.4 : 2.574
ABSORPTION
Caco-2 Permeability : -5.003
MDCK Permeability : 0.0000118751
Pgp-inhibitor : 0.018
Pgp-substrate : 0.905
HIA : 0.024
F20% : 0.992
F30% : 0.999
DISTRIBUTION
PPB : 0.956725
VD : 0.621
BBB Penetration : 0.002
Fu : 0.0590566
METABOLISM
CYP 1A2 inhibitor : 0.943
CYP 1A2 substrate : 0.209
CYP 2C19 inhibitor : 0.781
CYP 2C19 substrate : 0.052
CYP 2C9 inhibitor : 0.828
CYP 2C9 substrate : 0.882
CYP 2D6 inhibitor : 0.819
CYP 2D6 substrate : 0.315
CYP 3A4 inhibitor : 0.354
CYP 3A4 substrate : 0.087
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MEDICINAL CHEMISTRY
QED : 0.533
SAscore : 2.845
Fsp : 0.15
MCE-18 : 20
NPscore : 1.953
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 : 0.021
H-HT : 0.235
DILI : 0.858
AMES Toxicity : 0.308
Rat Oral Acute Toxicity : 0.065
FDAMDD : 0.365
Skin Sensitization : 0.927
Carcinogencity : 0.072
Eye Corrosion : 0.003
Eye Irritation : 0.891
Respiratory Toxicity : 0.142
Bioconcentration Factor : 1.199
IGC50 : 4.763
LC50FM : 5.619
LC50DM : 6.285
NR-AR : 0.014
NR-AR-LBD: 0.17
NR-AhR : 0.965
NR-Aromatase : 0.909
NR-ER : 0.953
NR-ER-LBD : 0.971
NR-PPAR-gamma : 0.976
SR-ARE : 0.93
SR-ATAD5 : 0.659
SR-HSE : 0.924
SR-MMP : 0.982
SR-p53 : 0.942
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.552
t1/2 : 0.79
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