Chemoinformaics analysis of 3-Eicosene, (E)-
Molecular Weight | 280.54 | nRot | 16 |
Heavy Atom Molecular Weight | 240.22 | nRig | 1 |
Exact Molecular Weight | 280.313 | nRing | 0 |
Solubility: LogS | -7.208 | nHRing | 0 |
Solubility: LogP | 9.417 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 60.0717 |
nHD | 0 | BPOL | 40.1283 |
QED | 0.2 |
Synth | 1.904 |
Natural Product Likeliness | 0.888 |
NR-PPAR-gamma | 0.074 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.964 |
MDCK | 0.00000926 |
BBB | 0.035 |
PPB | 1.00253 |
VDSS | 5.218 |
FU | 0.00928782 |
CYP1A2-inh | 0.148 |
CYP1A2-sub | 0.176 |
CYP2c19-inh | 0.3 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.091 |
CYP2c9-sub | 0.971 |
CYP2d6-inh | 0.446 |
CYP2d6-sub | 0.101 |
CYP3a4-inh | 0.236 |
CYP3a4-sub | 0.036 |
CL | 3.237 |
T12 | 0.116 |
hERG | 0.232 |
Ames | 0.002 |
ROA | 0.016 |
SkinSen | 0.962 |
Carcinogencity | 0.024 |
EI | 0.931 |
Respiratory | 0.165 |
NR-Aromatase | 0.074 |
Antiviral | No |
Prediction | 0.58001 |