Canonical Smiles : Cc(=Cccc(=Ccc1=C(C2=C(C=C1O)Oc3=Cc(=C(C=C3C2=O)Oc)O)O)C)C
Inchi Key : Vegucvdyimciaz-Riyzihgnsa-N
IUPAC : 2-[(2E)-3,7-Dimethylocta-2,6-Dienyl]-1,3,6-Trihydroxy-7-Methoxyxanthen-9-One
Pubchem ID : 10386850
Smiles : COc1cc2c(=O)c3c(O)c(CC=C(C)CCC=C(C)C)c(O)cc3oc2cc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 410.17
Volume : 427.004
Density : 0.961
nHA : 6
nHD : 3
nRot : 6
nRing : 3
Max Ring : 14
nHet: 6
fChar : 0
nRig : 19
Flexibility : 0.316
Stereo Centers : 0
TPSA : 100.13
logS : -2.718
logP: 6.139
logD7.4 : 3.352
ABSORPTION
Caco-2 Permeability : -4.83
MDCK Permeability : 0.0000119602
Pgp-inhibitor : 0.829
Pgp-substrate : 0.542
HIA : 0.173
F20% : 0.976
F30% : 0.978
DISTRIBUTION
PPB : 0.858503
VD : 0.934
BBB Penetration : 0.003
Fu : 0.147589
METABOLISM
CYP 1A2 inhibitor : 0.771
CYP 1A2 substrate : 0.499
CYP 2C19 inhibitor : 0.9
CYP 2C19 substrate : 0.067
CYP 2C9 inhibitor : 0.867
CYP 2C9 substrate : 0.923
CYP 2D6 inhibitor : 0.779
CYP 2D6 substrate : 0.404
CYP 3A4 inhibitor : 0.241
CYP 3A4 substrate : 0.095
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MEDICINAL CHEMISTRY
QED : 0.376
SAscore : 2.945
Fsp : 0.292
MCE-18 : 21
NPscore : 1.976
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.896
DILI : 0.764
AMES Toxicity : 0.441
Rat Oral Acute Toxicity : 0.095
FDAMDD : 0.788
Skin Sensitization : 0.934
Carcinogencity : 0.279
Eye Corrosion : 0.003
Eye Irritation : 0.82
Respiratory Toxicity : 0.317
Bioconcentration Factor : 1.337
IGC50 : 4.771
LC50FM : 5.488
LC50DM : 6.361
NR-AR : 0.046
NR-AR-LBD: 0.071
NR-AhR : 0.91
NR-Aromatase : 0.83
NR-ER : 0.868
NR-ER-LBD : 0.901
NR-PPAR-gamma : 0.97
SR-ARE : 0.885
SR-ATAD5 : 0.299
SR-HSE : 0.93
SR-MMP : 0.966
SR-p53 : 0.97
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 7
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.444
t1/2 : 0.435
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