Chemoinformaics analysis of Compositolide
Molecular Weight | 628.715 | nRot | 6 |
Heavy Atom Molecular Weight | 584.363 | nRig | 31 |
Exact Molecular Weight | 628.288 | nRing | 6 |
Solubility: LogS | -4.679 | nHRing | 3 |
Solubility: LogP | 3.165 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 89 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 34 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 94.9409 |
nHD | 1 | BPOL | 58.0291 |
QED | 0.195 |
Synth | 5.8 |
Natural Product Likeliness | 2.813 |
NR-PPAR-gamma | 0.958 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.898 |
Pgp-sub | 0.997 |
HIA | 0.359 |
CACO-2 | -5.272 |
MDCK | 0.0000629 |
BBB | 0.708 |
PPB | 0.935766 |
VDSS | 1.815 |
FU | 0.0579955 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.283 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.669 |
CYP2c9-inh | 0.264 |
CYP2c9-sub | 0.127 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.146 |
CYP3a4-inh | 0.375 |
CYP3a4-sub | 0.636 |
CL | 13.112 |
T12 | 0.064 |
hERG | 0.004 |
Ames | 0.011 |
ROA | 0.858 |
SkinSen | 0.015 |
Carcinogencity | 0.018 |
EI | 0.027 |
Respiratory | 0.935 |
NR-Aromatase | 0.856 |
Antiviral | Yes |
Prediction | 0.864599 |