Chemoinformaics analysis of Thotneoside B
Molecular Weight | 582.514 | nRot | 7 |
Heavy Atom Molecular Weight | 556.306 | nRig | 31 |
Exact Molecular Weight | 582.137 | nRing | 5 |
Solubility: LogS | -4.527 | nHRing | 2 |
Solubility: LogP | 2.361 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 3 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 29 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 22 |
No. of Oxygen atom | 13 | No. of Arom Bond | 23 |
nHA | 13 | APOL | 76.1926 |
nHD | 7 | BPOL | 34.7634 |
QED | 0.121 |
Synth | 4.083 |
Natural Product Likeliness | 1.586 |
NR-PPAR-gamma | 0.956 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.009 |
Pgp-sub | 0.108 |
HIA | 0.217 |
CACO-2 | -6.285 |
MDCK | 0.00000746 |
BBB | 0.012 |
PPB | 0.97002 |
VDSS | 0.547 |
FU | 0.0515251 |
CYP1A2-inh | 0.391 |
CYP1A2-sub | 0.034 |
CYP2c19-inh | 0.127 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.731 |
CYP2c9-sub | 0.565 |
CYP2d6-inh | 0.732 |
CYP2d6-sub | 0.16 |
CYP3a4-inh | 0.304 |
CYP3a4-sub | 0.055 |
CL | 6.779 |
T12 | 0.938 |
hERG | 0.202 |
Ames | 0.837 |
ROA | 0.087 |
SkinSen | 0.907 |
Carcinogencity | 0.091 |
EI | 0.837 |
Respiratory | 0.012 |
NR-Aromatase | 0.599 |
Antiviral | Yes |
Prediction | 0.704072 |