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Plant List having: 11β,13‐ dihydrotaraxinic acid | 1 | Taraxacum Wigg. |
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Details of : 11β,13‐ dihydrotaraxinic acid
Canonical Smiles : CC1C2CCC(=CCCC(=CC2OC1=O)C)C(=O)OC3C(C(OC(C3O)O)CO)O
Inchi Key : GHCVBVCIPFPICQ-RYCRGVOFSA-N
IUPAC : [(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] (3aS,6E,10E,11aS)-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carboxylate
Pubchem ID : 131751877
Smiles : CC1=CC2OC(=O)C(C)C2CCC(C(=O)OC2C(O)C(O)OC(CO)C2O)=CCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 426.19
Volume : 414.669
Density : 1.028
nHA : 9
nHD : 4
nRot : 4
nRing : 3
Max Ring : 13
nHet: 9
fChar : 0
nRig : 22
Flexibility : 0.182
Stereo Centers : 8
TPSA : 142.75
logS : -2.595
logP: 0.048
logD7.4 : 1.037
ABSORPTION
Caco-2 Permeability : -5.156
MDCK Permeability : 0.000142311
Pgp-inhibitor : 0.002
Pgp-substrate : 0.035
HIA : 0.974
F20% : 0.015
F30% : 0.917
DISTRIBUTION
PPB : 0.643935
VD : 0.896
BBB Penetration : 0.359
Fu : 0.253338
METABOLISM
CYP 1A2 inhibitor : 0.021
CYP 1A2 substrate : 0.089
CYP 2C19 inhibitor : 0.013
CYP 2C19 substrate : 0.195
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.434
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.115
CYP 3A4 inhibitor : 0.075
CYP 3A4 substrate : 0.205
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MEDICINAL CHEMISTRY
QED : 0.361
SAscore : 5.169
Fsp : 0.714
MCE-18 : 56
NPscore : 2.916
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.032
H-HT : 0.773
DILI : 0.549
AMES Toxicity : 0.023
Rat Oral Acute Toxicity : 0.1
FDAMDD : 0.28
Skin Sensitization : 0.064
Carcinogencity : 0.097
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.059
Bioconcentration Factor : 0.503
IGC50 : 1.957
LC50FM : 3.381
LC50DM : 4.569
NR-AR : 0.516
NR-AR-LBD: 0.304
NR-AhR : 0.004
NR-Aromatase : 0.049
NR-ER : 0.141
NR-ER-LBD : 0.289
NR-PPAR-gamma : 0.039
SR-ARE : 0.473
SR-ATAD5 : 0.526
SR-HSE : 0.116
SR-MMP : 0.053
SR-p53 : 0.061
Acute/Aquatic Toxicity Rule : 7
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.791
t1/2 : 0.487
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