Chemoinformaics analysis of THONNINGIANIN-A
Molecular Weight | 874.713 | nRot | 8 |
Heavy Atom Molecular Weight | 840.441 | nRig | 48 |
Exact Molecular Weight | 874.159 | nRing | 7 |
Solubility: LogS | -3.515 | nHRing | 2 |
Solubility: LogP | 3.933 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 97 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 63 | No. of Aromatic Carbocycles | 5 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 42 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 30 |
No. of Oxygen atom | 21 | No. of Arom Bond | 30 |
nHA | 21 | APOL | 109.653 |
nHD | 12 | BPOL | 46.261 |
QED | 0.046 |
Synth | 5.52 |
Natural Product Likeliness | 1.326 |
NR-PPAR-gamma | 0.822 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.413 |
Pgp-sub | 0 |
HIA | 0.999 |
CACO-2 | -7.013 |
MDCK | 0.000005 |
BBB | 0 |
PPB | 0.948463 |
VDSS | 0.248 |
FU | 0.0980585 |
CYP1A2-inh | 0.293 |
CYP1A2-sub | 0.009 |
CYP2c19-inh | 0.056 |
CYP2c19-sub | 0.024 |
CYP2c9-inh | 0.401 |
CYP2c9-sub | 0.031 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.107 |
CYP3a4-inh | 0.038 |
CYP3a4-sub | 0.019 |
CL | 10.122 |
T12 | 0.952 |
hERG | 0.022 |
Ames | 0.208 |
ROA | 0.004 |
SkinSen | 0.956 |
Carcinogencity | 0.037 |
EI | 0.911 |
Respiratory | 0.002 |
NR-Aromatase | 0.394 |
Antiviral | Yes |
Prediction | 0.787063 |