Chemoinformaics analysis of Tomentolide A
Molecular Weight | 402.446 | nRot | 1 |
Heavy Atom Molecular Weight | 380.27 | nRig | 29 |
Exact Molecular Weight | 402.147 | nRing | 5 |
Solubility: LogS | -6.329 | nHRing | 3 |
Solubility: LogP | 5.574 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 60.4294 |
nHD | 0 | BPOL | 29.0146 |
QED | 0.521 |
Synth | 3.831 |
Natural Product Likeliness | 2.058 |
NR-PPAR-gamma | 0.762 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 1 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -4.628 |
MDCK | 0.0000198 |
BBB | 0.02 |
PPB | 0.969746 |
VDSS | 0.491 |
FU | 0.0199513 |
CYP1A2-inh | 0.755 |
CYP1A2-sub | 0.57 |
CYP2c19-inh | 0.922 |
CYP2c19-sub | 0.148 |
CYP2c9-inh | 0.929 |
CYP2c9-sub | 0.737 |
CYP2d6-inh | 0.594 |
CYP2d6-sub | 0.243 |
CYP3a4-inh | 0.802 |
CYP3a4-sub | 0.273 |
CL | 2.623 |
T12 | 0.059 |
hERG | 0.051 |
Ames | 0.228 |
ROA | 0.954 |
SkinSen | 0.294 |
Carcinogencity | 0.896 |
EI | 0.018 |
Respiratory | 0.777 |
NR-Aromatase | 0.893 |
Antiviral | Yes |
Prediction | 0.715872 |