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Plant Name |
Plant List having: (+)-(5R, 7S, 9R,10S)-2-oxocadinan-3, 6 (11)-dien-12, 7-olide | 1 | Eupatorium adenophorum |
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Details of : (+)-(5R, 7S, 9R,10S)-2-oxocadinan-3, 6 (11)-dien-12, 7-olide
Canonical Smiles : CC1CC2C(=C(C(=O)O2)C)C3C1CC(=O)C(=C3)C
Inchi Key : JCTYUEGJVULBEI-ROBVANNZSA-N
IUPAC : (3aS,5R,5aS,9aR)-1,5,8-trimethyl-3a,4,5,5a,6,9a-hexahydrobenzo[e][1]benzofuran-2,7-dione
Pubchem ID : 25016668
Smiles : CC1CC2C(=C(C(=O)O2)C)C3C1CC(=O)C(=C3)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 246.13
Volume : 258.152
Density : 0.953
nHA : 3
nHD : 1
nRot : 0
nRing : 3
Max Ring : 13
nHet: 3
fChar : 0
nRig : 16
Flexibility : 0
Stereo Centers : 3
TPSA : 50.44
logS : -3.621
logP: 3.078
logD7.4 : 2.936
ABSORPTION
Caco-2 Permeability : -4.63
MDCK Permeability : 0.0000177134
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.009
F20% : 0.002
F30% : 0.003
DISTRIBUTION
PPB : 0.963937
VD : 0.847
BBB Penetration : 0.248
Fu : 0.0479039
METABOLISM
CYP 1A2 inhibitor : 0.25
CYP 1A2 substrate : 0.935
CYP 2C19 inhibitor : 0.208
CYP 2C19 substrate : 0.889
CYP 2C9 inhibitor : 0.439
CYP 2C9 substrate : 0.871
CYP 2D6 inhibitor : 0.017
CYP 2D6 substrate : 0.535
CYP 3A4 inhibitor : 0.077
CYP 3A4 substrate : 0.522
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MEDICINAL CHEMISTRY
QED : 0.765
SAscore : 4.544
Fsp : 0.533
MCE-18 : 61.826
NPscore : 1.787
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.823
DILI : 0.739
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.478
FDAMDD : 0.913
Skin Sensitization : 0.866
Carcinogencity : 0.813
Eye Corrosion : 0.004
Eye Irritation : 0.015
Respiratory Toxicity : 0.934
Bioconcentration Factor : 0.479
IGC50 : 3.242
LC50FM : 4.117
LC50DM : 4.314
NR-AR : 0.007
NR-AR-LBD: 0.006
NR-AhR : 0.654
NR-Aromatase : 0.712
NR-ER : 0.094
NR-ER-LBD : 0.33
NR-PPAR-gamma : 0.009
SR-ARE : 0.673
SR-ATAD5 : 0.006
SR-HSE : 0.348
SR-MMP : 0.743
SR-p53 : 0.1
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 15.33
t1/2 : 0.563
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