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Plant Name |
Plant List having: (+)-(5R, 7S, 9R, 10S)-7-hydroxy-7, 12-epidioxycadinan-3,6 (11)-dien-2-one | 1 | Eupatorium adenophorum |
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Details of : (+)-(5R, 7S, 9R, 10S)-7-hydroxy-7, 12-epidioxycadinan-3,6 (11)-dien-2-one
Canonical Smiles : CC1CC2(C(=C(COO2)C)C3C1CC(=O)C(=C3)C)O
Inchi Key : IGIQZZAVYBCVDN-ZFVXVEAMSA-N
IUPAC : (4aS,6R,6aS,10aR)-4a-hydroxy-1,6,9-trimethyl-2,5,6,6a,7,10a-hexahydrobenzo[f][1,2]benzodioxin-8-one
Pubchem ID : 25016669
Smiles : CC1CC2(C(=C(COO2)C)C3C1CC(=O)C(=C3)C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 264.14
Volume : 269.578
Density : 0.98
nHA : 4
nHD : 1
nRot : 0
nRing : 3
Max Ring : 14
nHet: 4
fChar : 0
nRig : 17
Flexibility : 0
Stereo Centers : 4
TPSA : 55.76
logS : -3.234
logP: 1.88
logD7.4 : 2.106
ABSORPTION
Caco-2 Permeability : -4.612
MDCK Permeability : 0.0000207616
Pgp-inhibitor : 0.768
Pgp-substrate : 0.004
HIA : 0.02
F20% : 0.004
F30% : 0.008
DISTRIBUTION
PPB : 0.749294
VD : 2.132
BBB Penetration : 0.915
Fu : 0.278861
METABOLISM
CYP 1A2 inhibitor : 0.064
CYP 1A2 substrate : 0.361
CYP 2C19 inhibitor : 0.028
CYP 2C19 substrate : 0.89
CYP 2C9 inhibitor : 0.035
CYP 2C9 substrate : 0.052
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.329
CYP 3A4 inhibitor : 0.049
CYP 3A4 substrate : 0.853
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MEDICINAL CHEMISTRY
QED : 0.681
SAscore : 5.071
Fsp : 0.667
MCE-18 : 48.64
NPscore : 2.456
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.024
H-HT : 0.348
DILI : 0.149
AMES Toxicity : 0.03
Rat Oral Acute Toxicity : 0.698
FDAMDD : 0.925
Skin Sensitization : 0.28
Carcinogencity : 0.92
Eye Corrosion : 0.004
Eye Irritation : 0.053
Respiratory Toxicity : 0.574
Bioconcentration Factor : 0.173
IGC50 : 1.782
LC50FM : 2.899
LC50DM : 3.72
NR-AR : 0.028
NR-AR-LBD: 0.157
NR-AhR : 0.817
NR-Aromatase : 0.782
NR-ER : 0.088
NR-ER-LBD : 0.212
NR-PPAR-gamma : 0.043
SR-ARE : 0.723
SR-ATAD5 : 0.022
SR-HSE : 0.251
SR-MMP : 0.843
SR-p53 : 0.862
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 12.944
t1/2 : 0.647
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