Chemoinformaics analysis of Plaunol D
Molecular Weight | 374.389 | nRot | 3 |
Heavy Atom Molecular Weight | 352.213 | nRig | 26 |
Exact Molecular Weight | 374.137 | nRing | 5 |
Solubility: LogS | -3.244 | nHRing | 3 |
Solubility: LogP | 0.766 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 7 | No. of Arom Bond | 5 |
nHA | 7 | APOL | 53.6834 |
nHD | 3 | BPOL | 28.1466 |
QED | 0.61 |
Synth | 6.547 |
Natural Product Likeliness | 3.124 |
NR-PPAR-gamma | 0.049 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.998 |
HIA | 0.007 |
CACO-2 | -5.391 |
MDCK | 0.00000833 |
BBB | 0.582 |
PPB | 0.481771 |
VDSS | 0.533 |
FU | 0.596126 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.14 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.086 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.033 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.174 |
CYP3a4-inh | 0.081 |
CYP3a4-sub | 0.204 |
CL | 6.342 |
T12 | 0.656 |
hERG | 0.038 |
Ames | 0.044 |
ROA | 0.97 |
SkinSen | 0.078 |
Carcinogencity | 0.953 |
EI | 0.024 |
Respiratory | 0.987 |
NR-Aromatase | 0.497 |
Antiviral | No |
Prediction | 0.569352 |