Chemoinformaics analysis of 2-cis-6-trans-Farnesal
Molecular Weight | 220.356 | nRot | 7 |
Heavy Atom Molecular Weight | 196.164 | nRig | 4 |
Exact Molecular Weight | 220.183 | nRing | 0 |
Solubility: LogS | -4.765 | nHRing | 0 |
Solubility: LogP | 5.119 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 41.855 |
nHD | 0 | BPOL | 24.945 |
QED | 0.348 |
Synth | 2.944 |
Natural Product Likeliness | 2.173 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.003 |
HIA | 0.016 |
CACO-2 | -4.351 |
MDCK | 0.000025 |
BBB | 0.723 |
PPB | 0.989781 |
VDSS | 3.001 |
FU | 0.0217198 |
CYP1A2-inh | 0.925 |
CYP1A2-sub | 0.277 |
CYP2c19-inh | 0.541 |
CYP2c19-sub | 0.819 |
CYP2c9-inh | 0.338 |
CYP2c9-sub | 0.797 |
CYP2d6-inh | 0.372 |
CYP2d6-sub | 0.177 |
CYP3a4-inh | 0.126 |
CYP3a4-sub | 0.218 |
CL | 6.247 |
T12 | 0.482 |
hERG | 0.012 |
Ames | 0.201 |
ROA | 0.232 |
SkinSen | 0.951 |
Carcinogencity | 0.533 |
EI | 0.969 |
Respiratory | 0.973 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.789842 |