Chemoinformaics analysis of Thotneoside C
Molecular Weight | 262.258 | nRot | 3 |
Heavy Atom Molecular Weight | 244.114 | nRig | 8 |
Exact Molecular Weight | 262.105 | nRing | 1 |
Solubility: LogS | -0.194 | nHRing | 1 |
Solubility: LogP | -0.382 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 11 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 35.9863 |
nHD | 4 | BPOL | 22.3977 |
QED | 0.353 |
Synth | 3.794 |
Natural Product Likeliness | 2.603 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.115 |
Pgp-sub | 0.952 |
HIA | 0.905 |
CACO-2 | -5.382 |
MDCK | 0.000155997 |
BBB | 0.295 |
PPB | 0.217917 |
VDSS | 0.436 |
FU | 0.630521 |
CYP1A2-inh | 0.058 |
CYP1A2-sub | 0.067 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.634 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.301 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.151 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.046 |
CL | 2.042 |
T12 | 0.873 |
hERG | 0.018 |
Ames | 0.187 |
ROA | 0.08 |
SkinSen | 0.635 |
Carcinogencity | 0.058 |
EI | 0.719 |
Respiratory | 0.03 |
NR-Aromatase | 0.02 |
Antiviral | No |
Prediction | 0.604496 |