Canonical Smiles : Coc1=Cc(=Cc(=C1O)Oc)[C@H]2[C@@H]3[C@H](Coc3=O)[C@H](C4=Cc5=C(C=C24)Oco5)O
Inchi Key : Yvcvycsaazqoji-Btinswfasa-N
IUPAC : (5R,5Ar,8Ar,9R)-5-Hydroxy-9-(4-Hydroxy-3,5-Dimethoxyphenyl)-5A,6,8A,9-Tetrahydro-5H-[2]Benzofuro[5,6-F][1,3]Benzodioxol-8-One
Pubchem ID : 122667
Smiles : COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 400.12
Volume : 380.856
Density : 1.051
nHA : 8
nHD : 2
nRot : 3
nRing : 5
Max Ring : 16
nHet: 8
fChar : 0
nRig : 26
Flexibility : 0.115
Stereo Centers : 4
TPSA : 103.68
logS : -3.798
logP: 1.284
logD7.4 : 1.45
ABSORPTION
Caco-2 Permeability : -4.867
MDCK Permeability : 0.0000189152
Pgp-inhibitor : 0.103
Pgp-substrate : 0.005
HIA : 0.003
F20% : 0.006
F30% : 0.011
DISTRIBUTION
PPB : 0.961812
VD : 1.088
BBB Penetration : 0.05
Fu : 0.0372115
METABOLISM
CYP 1A2 inhibitor : 0.079
CYP 1A2 substrate : 0.962
CYP 2C19 inhibitor : 0.473
CYP 2C19 substrate : 0.873
CYP 2C9 inhibitor : 0.468
CYP 2C9 substrate : 0.857
CYP 2D6 inhibitor : 0.284
CYP 2D6 substrate : 0.297
CYP 3A4 inhibitor : 0.907
CYP 3A4 substrate : 0.902
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MEDICINAL CHEMISTRY
QED : 0.755
SAscore : 3.814
Fsp : 0.381
MCE-18 : 95.586
NPscore : 1.66
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.058
H-HT : 0.213
DILI : 0.584
AMES Toxicity : 0.024
Rat Oral Acute Toxicity : 0.125
FDAMDD : 0.935
Skin Sensitization : 0.147
Carcinogencity : 0.132
Eye Corrosion : 0.003
Eye Irritation : 0.061
Respiratory Toxicity : 0.786
Bioconcentration Factor : 1.502
IGC50 : 4.562
LC50FM : 6.555
LC50DM : 7.111
NR-AR : 0.427
NR-AR-LBD: 0.085
NR-AhR : 0.987
NR-Aromatase : 0.63
NR-ER : 0.263
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.135
SR-ARE : 0.503
SR-ATAD5 : 0.949
SR-HSE : 0.772
SR-MMP : 0.945
SR-p53 : 0.961
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.512
t1/2 : 0.41
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