Chemoinformaics analysis of Farnesyl-acetaldehyde
Molecular Weight | 248.41 | nRot | 9 |
Heavy Atom Molecular Weight | 220.186 | nRig | 4 |
Exact Molecular Weight | 248.214 | nRing | 0 |
Solubility: LogS | -4.465 | nHRing | 0 |
Solubility: LogP | 6.452 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | 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 | 47.8622 |
nHD | 0 | BPOL | 28.9578 |
QED | 0.304 |
Synth | 2.936 |
Natural Product Likeliness | 1.868 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.63 |
Pgp-sub | 0.003 |
HIA | 0.006 |
CACO-2 | -4.614 |
MDCK | 0.0000138 |
BBB | 0.88 |
PPB | 0.869154 |
VDSS | 7.227 |
FU | 0.0652479 |
CYP1A2-inh | 0.8 |
CYP1A2-sub | 0.156 |
CYP2c19-inh | 0.33 |
CYP2c19-sub | 0.277 |
CYP2c9-inh | 0.258 |
CYP2c9-sub | 0.886 |
CYP2d6-inh | 0.239 |
CYP2d6-sub | 0.102 |
CYP3a4-inh | 0.286 |
CYP3a4-sub | 0.155 |
CL | 12.332 |
T12 | 0.128 |
hERG | 0.012 |
Ames | 0.006 |
ROA | 0.005 |
SkinSen | 0.978 |
Carcinogencity | 0.738 |
EI | 0.973 |
Respiratory | 0.227 |
NR-Aromatase | 0.064 |
Antiviral | Yes |
Prediction | 0.773138 |