Canonical Smiles : Coc1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)Oc)Oc)O)Oc)Oc
Inchi Key : Rigymjvfejnckd-Uhfffaoysa-N
IUPAC : 2-(3,4-Dimethoxyphenyl)-5-Hydroxy-3,6,7-Trimethoxychromen-4-One
Pubchem ID : 5320351
Smiles : COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 388.12
Volume : 378.037
Density : 1.027
nHA : 8
nHD : 1
nRot : 6
nRing : 3
Max Ring : 10
nHet: 8
fChar : 0
nRig : 18
Flexibility : 0.333
Stereo Centers : 0
TPSA : 96.59
logS : -4.397
logP: 2.852
logD7.4 : 2.655
ABSORPTION
Caco-2 Permeability : -4.643
MDCK Permeability : 0.000035843
Pgp-inhibitor : 0.999
Pgp-substrate : 0.001
HIA : 0.011
F20% : 0.002
F30% : 0.005
DISTRIBUTION
PPB : 0.738245
VD : 0.909
BBB Penetration : 0.026
Fu : 0.2667
METABOLISM
CYP 1A2 inhibitor : 0.311
CYP 1A2 substrate : 0.986
CYP 2C19 inhibitor : 0.397
CYP 2C19 substrate : 0.846
CYP 2C9 inhibitor : 0.662
CYP 2C9 substrate : 0.892
CYP 2D6 inhibitor : 0.023
CYP 2D6 substrate : 0.904
CYP 3A4 inhibitor : 0.535
CYP 3A4 substrate : 0.616
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MEDICINAL CHEMISTRY
QED : 0.688
SAscore : 2.362
Fsp : 0.25
MCE-18 : 20
NPscore : 1.03
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.149
H-HT : 0.095
DILI : 0.956
AMES Toxicity : 0.262
Rat Oral Acute Toxicity : 0.278
FDAMDD : 0.029
Skin Sensitization : 0.166
Carcinogencity : 0.033
Eye Corrosion : 0.003
Eye Irritation : 0.078
Respiratory Toxicity : 0.167
Bioconcentration Factor : 1.965
IGC50 : 3.624
LC50FM : 5.519
LC50DM : 6.695
NR-AR : 0.168
NR-AR-LBD: 0.084
NR-AhR : 0.909
NR-Aromatase : 0.877
NR-ER : 0.054
NR-ER-LBD : 0.244
NR-PPAR-gamma : 0.808
SR-ARE : 0.832
SR-ATAD5 : 0.887
SR-HSE : 0.099
SR-MMP : 0.792
SR-p53 : 0.954
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.035
t1/2 : 0.749
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