Canonical Smiles : Coc1=Cc(=Cc(=C1O)Oc)C2C3Coc(C3C4=C2C(=Cc(=C4)O)O)C5=Cc(=C(C=C5)O)O
Inchi Key : Wvokvbosajhzdq-Vhqadyejsa-N
IUPAC : (1R,3As,4R,8Bs)-1-(3,4-Dihydroxyphenyl)-4-(4-Hydroxy-3,5-Dimethoxyphenyl)-3,3A,4,8B-Tetrahydro-1H-Indeno[1,2-C]Furan-5,7-Diol
Pubchem ID : 102505446
Smiles : COc1cc(C2c3c(O)cc(O)cc3C3C(c4ccc(O)c(O)c4)OCC23)cc(OC)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 452.15
Volume : 444.767
Density : 1.017
nHA : 8
nHD : 5
nRot : 4
nRing : 5
Max Ring : 12
nHet: 8
fChar : 0
nRig : 26
Flexibility : 0.154
Stereo Centers : 4
TPSA : 128.84
logS : -3.815
logP: 2.524
logD7.4 : 2.654
ABSORPTION
Caco-2 Permeability : -5.552
MDCK Permeability : 0.00000531423
Pgp-inhibitor : 0.009
Pgp-substrate : 0.014
HIA : 0.42
F20% : 0.418
F30% : 0.93
DISTRIBUTION
PPB : 0.950457
VD : 0.668
BBB Penetration : 0.003
Fu : 0.0525079
METABOLISM
CYP 1A2 inhibitor : 0.027
CYP 1A2 substrate : 0.929
CYP 2C19 inhibitor : 0.067
CYP 2C19 substrate : 0.112
CYP 2C9 inhibitor : 0.708
CYP 2C9 substrate : 0.876
CYP 2D6 inhibitor : 0.114
CYP 2D6 substrate : 0.544
CYP 3A4 inhibitor : 0.237
CYP 3A4 substrate : 0.738
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MEDICINAL CHEMISTRY
QED : 0.378
SAscore : 4.007
Fsp : 0.28
MCE-18 : 99.375
NPscore : 1.703
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.051
H-HT : 0.128
DILI : 0.125
AMES Toxicity : 0.241
Rat Oral Acute Toxicity : 0.566
FDAMDD : 0.93
Skin Sensitization : 0.938
Carcinogencity : 0.04
Eye Corrosion : 0.003
Eye Irritation : 0.888
Respiratory Toxicity : 0.209
Bioconcentration Factor : 1.683
IGC50 : 5.016
LC50FM : 6.284
LC50DM : 6.731
NR-AR : 0.018
NR-AR-LBD: 0.323
NR-AhR : 0.94
NR-Aromatase : 0.941
NR-ER : 0.729
NR-ER-LBD : 0.96
NR-PPAR-gamma : 0.966
SR-ARE : 0.871
SR-ATAD5 : 0.701
SR-HSE : 0.968
SR-MMP : 0.991
SR-p53 : 0.916
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 10
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 9.715
t1/2 : 0.693
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