Chemoinformaics analysis of Torvoside M
Molecular Weight | 738.912 | nRot | 6 |
Heavy Atom Molecular Weight | 676.416 | nRig | 42 |
Exact Molecular Weight | 738.419 | nRing | 8 |
Solubility: LogS | -3.088 | nHRing | 4 |
Solubility: LogP | 2.173 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 114 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 52 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 62 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 39 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 116.897 |
nHD | 7 | BPOL | 72.6148 |
QED | 0.193 |
Synth | 6.217 |
Natural Product Likeliness | 2.709 |
NR-PPAR-gamma | 0.026 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.009 |
HIA | 0.887 |
CACO-2 | -5.333 |
MDCK | 0.0000813 |
BBB | 0.055 |
PPB | 0.917892 |
VDSS | 0.406 |
FU | 0.0659603 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.14 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.248 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.072 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.197 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.047 |
CL | 0.905 |
T12 | 0.036 |
hERG | 0.021 |
Ames | 0.126 |
ROA | 0.93 |
SkinSen | 0.008 |
Carcinogencity | 0.111 |
EI | 0.003 |
Respiratory | 0.125 |
NR-Aromatase | 0.694 |
Antiviral | Yes |
Prediction | 0.873346 |