Chemoinformaics analysis of Helminthosporin
Molecular Weight | 270.24 | nRot | 0 |
Heavy Atom Molecular Weight | 260.16 | nRig | 18 |
Exact Molecular Weight | 270.053 | nRing | 3 |
Solubility: LogS | -4.163 | nHRing | 0 |
Solubility: LogP | 3.698 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 35.7279 |
nHD | 3 | BPOL | 11.7681 |
QED | 0.638 |
Synth | 2.719 |
Natural Product Likeliness | 1.374 |
NR-PPAR-gamma | 0.937 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.002 |
HIA | 0.057 |
CACO-2 | -5.011 |
MDCK | 0.00000912 |
BBB | 0.007 |
PPB | 0.98614 |
VDSS | 0.326 |
FU | 0.0214751 |
CYP1A2-inh | 0.965 |
CYP1A2-sub | 0.282 |
CYP2c19-inh | 0.098 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.633 |
CYP2c9-sub | 0.458 |
CYP2d6-inh | 0.514 |
CYP2d6-sub | 0.204 |
CYP3a4-inh | 0.296 |
CYP3a4-sub | 0.097 |
CL | 5.2 |
T12 | 0.616 |
hERG | 0.023 |
Ames | 0.818 |
ROA | 0.352 |
SkinSen | 0.929 |
Carcinogencity | 0.754 |
EI | 0.953 |
Respiratory | 0.479 |
NR-Aromatase | 0.757 |
Antiviral | Yes |
Prediction | 0.698331 |