Chemoinformaics analysis of Torilolide
Molecular Weight | 330.424 | nRot | 3 |
Heavy Atom Molecular Weight | 304.216 | nRig | 16 |
Exact Molecular Weight | 330.183 | nRing | 2 |
Solubility: LogS | -3.939 | nHRing | 1 |
Solubility: LogP | 4.003 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 53.9446 |
nHD | 0 | BPOL | 31.2914 |
QED | 0.488 |
Synth | 3.97 |
Natural Product Likeliness | 1.944 |
NR-PPAR-gamma | 0.615 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.507 |
Pgp-sub | 0.007 |
HIA | 0.015 |
CACO-2 | -4.822 |
MDCK | 0.0000236 |
BBB | 0.037 |
PPB | 0.94617 |
VDSS | 0.733 |
FU | 0.0367014 |
CYP1A2-inh | 0.927 |
CYP1A2-sub | 0.902 |
CYP2c19-inh | 0.867 |
CYP2c19-sub | 0.461 |
CYP2c9-inh | 0.898 |
CYP2c9-sub | 0.929 |
CYP2d6-inh | 0.85 |
CYP2d6-sub | 0.847 |
CYP3a4-inh | 0.539 |
CYP3a4-sub | 0.21 |
CL | 5.571 |
T12 | 0.902 |
hERG | 0.013 |
Ames | 0.007 |
ROA | 0.009 |
SkinSen | 0.941 |
Carcinogencity | 0.756 |
EI | 0.171 |
Respiratory | 0.49 |
NR-Aromatase | 0.82 |
Antiviral | Yes |
Prediction | 0.800489 |