Chemoinformaics analysis of (Z,Z)-ALPHA-FARNESENE
Molecular Weight | 204.357 | nRot | 6 |
Heavy Atom Molecular Weight | 180.165 | nRig | 4 |
Exact Molecular Weight | 204.188 | nRing | 0 |
Solubility: LogS | -5.434 | nHRing | 0 |
Solubility: LogP | 6.286 | No. of Aliphatic Rings | 0 |
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 | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | 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 | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 41.053 |
nHD | 0 | BPOL | 24.077 |
QED | 0.412 |
Synth | 3.162 |
Natural Product Likeliness | 2.774 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.768 |
Pgp-sub | 0.003 |
HIA | 0.005 |
CACO-2 | -4.565 |
MDCK | 0.0000154 |
BBB | 0.218 |
PPB | 0.944348 |
VDSS | 5.502 |
FU | 0.0462555 |
CYP1A2-inh | 0.904 |
CYP1A2-sub | 0.323 |
CYP2c19-inh | 0.484 |
CYP2c19-sub | 0.876 |
CYP2c9-inh | 0.363 |
CYP2c9-sub | 0.909 |
CYP2d6-inh | 0.407 |
CYP2d6-sub | 0.538 |
CYP3a4-inh | 0.321 |
CYP3a4-sub | 0.269 |
CL | 14.162 |
T12 | 0.307 |
hERG | 0.029 |
Ames | 0.004 |
ROA | 0.016 |
SkinSen | 0.965 |
Carcinogencity | 0.772 |
EI | 0.983 |
Respiratory | 0.262 |
NR-Aromatase | 0.019 |
Antiviral | Yes |
Prediction | 0.739961 |