Chemoinformaics analysis of Clauslactone F
Molecular Weight | 342.347 | nRot | 5 |
Heavy Atom Molecular Weight | 324.203 | nRig | 22 |
Exact Molecular Weight | 342.11 | nRing | 4 |
Solubility: LogS | -3.886 | nHRing | 3 |
Solubility: LogP | 2.436 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 19 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 6 | No. of Arom Bond | 11 |
nHA | 6 | APOL | 48.5443 |
nHD | 0 | BPOL | 26.7377 |
QED | 0.36 |
Synth | 4.037 |
Natural Product Likeliness | 2.056 |
NR-PPAR-gamma | 0.972 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.982 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.741 |
MDCK | 0.0000248 |
BBB | 0.039 |
PPB | 0.889161 |
VDSS | 0.953 |
FU | 0.0525205 |
CYP1A2-inh | 0.483 |
CYP1A2-sub | 0.626 |
CYP2c19-inh | 0.627 |
CYP2c19-sub | 0.317 |
CYP2c9-inh | 0.457 |
CYP2c9-sub | 0.422 |
CYP2d6-inh | 0.297 |
CYP2d6-sub | 0.861 |
CYP3a4-inh | 0.392 |
CYP3a4-sub | 0.321 |
CL | 14.902 |
T12 | 0.315 |
hERG | 0.041 |
Ames | 0.522 |
ROA | 0.18 |
SkinSen | 0.735 |
Carcinogencity | 0.942 |
EI | 0.073 |
Respiratory | 0.05 |
NR-Aromatase | 0.625 |
Antiviral | Yes |
Prediction | 0.729347 |