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Plant List having: 2-(12-O-Beta-D-Glucosyl-11-Hydroxy-11-Methyl-Ethyl)-6,10-Dimethyl-Spiro-4,5)-Dec-6-En-8-One | 1 | Dioscorea sp. |
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Details of : 2-(12-O-Beta-D-Glucosyl-11-Hydroxy-11-Methyl-Ethyl)-6,10-Dimethyl-Spiro-4,5)-Dec-6-En-8-One
Canonical Smiles : CC1CC(=O)C=C(C12CCC(C2)C(C)(COC3C(C(C(C(O3)CO)O)O)O)O)C
Inchi Key : FSQYQQPZIHCQMQ-PNDTZLCJSA-N
IUPAC : 3-[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one
Pubchem ID : 157010003
Smiles : CC1=CC(=O)CC(C)C12CCC(C(C)(O)COC1OC(CO)C(O)C(O)C1O)C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 414.23
Volume : 411.152
Density : 1.007
nHA : 8
nHD : 5
nRot : 5
nRing : 3
Max Ring : 6
nHet: 8
fChar : 0
nRig : 18
Flexibility : 0.278
Stereo Centers : 9
TPSA : 136.68
logS : -1.521
logP: -0.292
logD7.4 : -0.191
ABSORPTION
Caco-2 Permeability : -5.166
MDCK Permeability : 0.00021104
Pgp-inhibitor : 0.013
Pgp-substrate : 0.134
HIA : 0.899
F20% : 0.055
F30% : 0.028
DISTRIBUTION
PPB : 0.675776
VD : 0.423
BBB Penetration : 0.428
Fu : 0.36134
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.602
CYP 2C19 inhibitor : 0.007
CYP 2C19 substrate : 0.795
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.165
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.119
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.093
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MEDICINAL CHEMISTRY
QED : 0.421
SAscore : 5.328
Fsp : 0.857
MCE-18 : 86.769
NPscore : 2.492
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.047
H-HT : 0.357
DILI : 0.034
AMES Toxicity : 0.277
Rat Oral Acute Toxicity : 0.114
FDAMDD : 0.02
Skin Sensitization : 0.034
Carcinogencity : 0.277
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.062
Bioconcentration Factor : 0.457
IGC50 : 2.372
LC50FM : 2.533
LC50DM : 4.534
NR-AR : 0.458
NR-AR-LBD: 0.081
NR-AhR : 0.003
NR-Aromatase : 0.272
NR-ER : 0.169
NR-ER-LBD : 0.072
NR-PPAR-gamma : 0.025
SR-ARE : 0.129
SR-ATAD5 : 0.043
SR-HSE : 0.03
SR-MMP : 0.062
SR-p53 : 0.039
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.355
t1/2 : 0.507
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