Canonical Smiles : Cc(=Ccc1=C(C=Cc(=C1)C2=Coc3=Cc(=Cc(=C3C2=O)O)O)O)C
Inchi Key : Swdsvbnamcdhtf-Uhfffaoysa-N
IUPAC : 5,7-Dihydroxy-3-[4-Hydroxy-3-(3-Methylbut-2-Enyl)Phenyl]Chromen-4-One
Pubchem ID : 5494866
Smiles : CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 338.12
Volume : 349.03
Density : 0.969
nHA : 5
nHD : 3
nRot : 3
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 19
Flexibility : 0.158
Stereo Centers : 0
TPSA : 90.9
logS : -3.175
logP: 4.434
logD7.4 : 3.011
ABSORPTION
Caco-2 Permeability : -4.813
MDCK Permeability : 0.0000121657
Pgp-inhibitor : 0.029
Pgp-substrate : 0.698
HIA : 0.006
F20% : 0.972
F30% : 0.973
DISTRIBUTION
PPB : 0.977611
VD : 0.683
BBB Penetration : 0.013
Fu : 0.0227853
METABOLISM
CYP 1A2 inhibitor : 0.965
CYP 1A2 substrate : 0.167
CYP 2C19 inhibitor : 0.921
CYP 2C19 substrate : 0.052
CYP 2C9 inhibitor : 0.813
CYP 2C9 substrate : 0.907
CYP 2D6 inhibitor : 0.936
CYP 2D6 substrate : 0.654
CYP 3A4 inhibitor : 0.542
CYP 3A4 substrate : 0.108
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MEDICINAL CHEMISTRY
QED : 0.626
SAscore : 2.7
Fsp : 0.15
MCE-18 : 19
NPscore : 1.892
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 : 0.043
H-HT : 0.24
DILI : 0.408
AMES Toxicity : 0.086
Rat Oral Acute Toxicity : 0.242
FDAMDD : 0.68
Skin Sensitization : 0.931
Carcinogencity : 0.108
Eye Corrosion : 0.005
Eye Irritation : 0.931
Respiratory Toxicity : 0.144
Bioconcentration Factor : 1.544
IGC50 : 5.004
LC50FM : 5.981
LC50DM : 6.387
NR-AR : 0.044
NR-AR-LBD: 0.117
NR-AhR : 0.97
NR-Aromatase : 0.831
NR-ER : 0.966
NR-ER-LBD : 0.988
NR-PPAR-gamma : 0.953
SR-ARE : 0.922
SR-ATAD5 : 0.692
SR-HSE : 0.851
SR-MMP : 0.972
SR-p53 : 0.913
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 : 8.162
t1/2 : 0.795
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