Chemoinformaics analysis of Pectinolide C
Molecular Weight | 268.309 | nRot | 6 |
Heavy Atom Molecular Weight | 248.149 | nRig | 8 |
Exact Molecular Weight | 268.131 | nRing | 1 |
Solubility: LogS | -2.121 | nHRing | 1 |
Solubility: LogP | 2.379 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 40.7259 |
nHD | 1 | BPOL | 25.2721 |
QED | 0.768 |
Synth | 3.218 |
Natural Product Likeliness | 1.778 |
NR-PPAR-gamma | 0.901 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.041 |
HIA | 0.005 |
CACO-2 | -4.654 |
MDCK | 0.0000568 |
BBB | 0.215 |
PPB | 0.893145 |
VDSS | 0.482 |
FU | 0.221707 |
CYP1A2-inh | 0.297 |
CYP1A2-sub | 0.22 |
CYP2c19-inh | 0.118 |
CYP2c19-sub | 0.104 |
CYP2c9-inh | 0.142 |
CYP2c9-sub | 0.941 |
CYP2d6-inh | 0.32 |
CYP2d6-sub | 0.72 |
CYP3a4-inh | 0.189 |
CYP3a4-sub | 0.207 |
CL | 8.579 |
T12 | 0.786 |
hERG | 0.014 |
Ames | 0.227 |
ROA | 0.021 |
SkinSen | 0.523 |
Carcinogencity | 0.82 |
EI | 0.528 |
Respiratory | 0.269 |
NR-Aromatase | 0.054 |
Antiviral | Yes |
Prediction | 0.874336 |