Chemoinformaics analysis of Helenalin
Molecular Weight | 262.305 | nRot | 0 |
Heavy Atom Molecular Weight | 244.161 | nRig | 18 |
Exact Molecular Weight | 262.121 | nRing | 3 |
Solubility: LogS | -2.155 | nHRing | 1 |
Solubility: LogP | 0.953 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 40.2603 |
nHD | 1 | BPOL | 21.5297 |
QED | 0.407 |
Synth | 4.728 |
Natural Product Likeliness | 3.333 |
NR-PPAR-gamma | 0.848 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.291 |
CACO-2 | -4.584 |
MDCK | 0.000018 |
BBB | 0.984 |
PPB | 0.642539 |
VDSS | 0.881 |
FU | 0.371964 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.365 |
CYP2c19-inh | 0.031 |
CYP2c19-sub | 0.799 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.707 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.142 |
CYP3a4-inh | 0.404 |
CYP3a4-sub | 0.35 |
CL | 13.264 |
T12 | 0.5 |
hERG | 0.001 |
Ames | 0.012 |
ROA | 0.9 |
SkinSen | 0.056 |
Carcinogencity | 0.929 |
EI | 0.059 |
Respiratory | 0.965 |
NR-Aromatase | 0.082 |
Antiviral | Yes |
Prediction | 0.664396 |