Canonical Smiles : Coc1=C(C(=C2C(=C1)Cc(Co2)C3=Cc(=O)C(=C(C3=O)Oc)Oc)Oc)Oc
Inchi Key : Tzohvrdkxumviu-Llvkdonjsa-N
IUPAC : 2,3-Dimethoxy-5-[(3S)-6,7,8-Trimethoxy-3,4-Dihydro-2H-Chromen-3-Yl]Cyclohexa-2,5-Diene-1,4-Dione
Pubchem ID : 3009614
Smiles : COc1cc2c(c(OC)c1OC)OC=C(c1cc(O)c(OC)c(OC)c1O)C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 390.13
Volume : 380.673
Density : 1.025
nHA : 8
nHD : 2
nRot : 6
nRing : 3
Max Ring : 10
nHet: 8
fChar : 0
nRig : 17
Flexibility : 0.353
Stereo Centers : 0
TPSA : 95.84
logS : -3.964
logP: 2.905
logD7.4 : 2.958
ABSORPTION
Caco-2 Permeability : -4.918
MDCK Permeability : 0.0000157931
Pgp-inhibitor : 0.549
Pgp-substrate : 0.001
HIA : 0.025
F20% : 0.002
F30% : 0.007
DISTRIBUTION
PPB : 0.842189
VD : 0.751
BBB Penetration : 0.027
Fu : 0.251619
METABOLISM
CYP 1A2 inhibitor : 0.203
CYP 1A2 substrate : 0.963
CYP 2C19 inhibitor : 0.287
CYP 2C19 substrate : 0.849
CYP 2C9 inhibitor : 0.402
CYP 2C9 substrate : 0.75
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.666
CYP 3A4 inhibitor : 0.519
CYP 3A4 substrate : 0.903
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MEDICINAL CHEMISTRY
QED : 0.727
SAscore : 3.06
Fsp : 0.3
MCE-18 : 41.538
NPscore : 1.314
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 : 0.359
H-HT : 0.136
DILI : 0.041
AMES Toxicity : 0.049
Rat Oral Acute Toxicity : 0.402
FDAMDD : 0.66
Skin Sensitization : 0.956
Carcinogencity : 0.042
Eye Corrosion : 0.003
Eye Irritation : 0.586
Respiratory Toxicity : 0.491
Bioconcentration Factor : 2.565
IGC50 : 2.877
LC50FM : 4.305
LC50DM : 6.853
NR-AR : 0.008
NR-AR-LBD: 0.016
NR-AhR : 0.837
NR-Aromatase : 0.315
NR-ER : 0.713
NR-ER-LBD : 0.169
NR-PPAR-gamma : 0.028
SR-ARE : 0.752
SR-ATAD5 : 0.583
SR-HSE : 0.631
SR-MMP : 0.919
SR-p53 : 0.852
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 10
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.412
t1/2 : 0.667
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