Canonical Smiles : Coc1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)Oc)Oc)O)O)O
Inchi Key : Zzeqohmdrqummh-Uhfffaoysa-N
IUPAC : 3,5-Dihydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-6,7-Dimethoxychromen-4-One
Pubchem ID : 5317287
Smiles : COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2O)cc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 360.08
Volume : 343.445
Density : 1.048
nHA : 8
nHD : 3
nRot : 4
nRing : 3
Max Ring : 10
nHet: 8
fChar : 0
nRig : 18
Flexibility : 0.222
Stereo Centers : 0
TPSA : 118.59
logS : -3.786
logP: 2.69
logD7.4 : 2.269
ABSORPTION
Caco-2 Permeability : -4.989
MDCK Permeability : 0.0000166495
Pgp-inhibitor : 0.997
Pgp-substrate : 0.002
HIA : 0.037
F20% : 0.005
F30% : 0.003
DISTRIBUTION
PPB : 0.900443
VD : 0.78
BBB Penetration : 0.003
Fu : 0.1684
METABOLISM
CYP 1A2 inhibitor : 0.71
CYP 1A2 substrate : 0.967
CYP 2C19 inhibitor : 0.126
CYP 2C19 substrate : 0.067
CYP 2C9 inhibitor : 0.725
CYP 2C9 substrate : 0.738
CYP 2D6 inhibitor : 0.214
CYP 2D6 substrate : 0.386
CYP 3A4 inhibitor : 0.426
CYP 3A4 substrate : 0.198
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MEDICINAL CHEMISTRY
QED : 0.65
SAscore : 2.497
Fsp : 0.167
MCE-18 : 20
NPscore : 1.354
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.13
H-HT : 0.091
DILI : 0.975
AMES Toxicity : 0.484
Rat Oral Acute Toxicity : 0.134
FDAMDD : 0.101
Skin Sensitization : 0.422
Carcinogencity : 0.033
Eye Corrosion : 0.003
Eye Irritation : 0.776
Respiratory Toxicity : 0.136
Bioconcentration Factor : 1.278
IGC50 : 3.907
LC50FM : 4.968
LC50DM : 6.112
NR-AR : 0.027
NR-AR-LBD: 0.146
NR-AhR : 0.945
NR-Aromatase : 0.882
NR-ER : 0.622
NR-ER-LBD : 0.704
NR-PPAR-gamma : 0.96
SR-ARE : 0.803
SR-ATAD5 : 0.883
SR-HSE : 0.444
SR-MMP : 0.92
SR-p53 : 0.958
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.382
t1/2 : 0.855
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