Chemoinformaics analysis of 2,4-Undecadienal
Molecular Weight | 166.264 | nRot | 7 |
Heavy Atom Molecular Weight | 148.12 | nRig | 38 |
Exact Molecular Weight | 166.136 | nRing | 0 |
Solubility: LogS | -3.651 | nHRing | 0 |
Solubility: LogP | 4.927 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | 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 | 31.1743 |
nHD | 0 | BPOL | 18.9257 |
QED | 0.202 |
Synth | 4.002 |
Natural Product Likeliness | 0.797 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.388 |
HIA | 0.003 |
CACO-2 | -5.516 |
MDCK | 0.000035 |
BBB | 0.234 |
PPB | 0.897735 |
VDSS | 0.797 |
FU | 0.104261 |
CYP1A2-inh | 0.058 |
CYP1A2-sub | 0.968 |
CYP2c19-inh | 0.079 |
CYP2c19-sub | 0.976 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.695 |
CYP2d6-inh | 0.113 |
CYP2d6-sub | 0.964 |
CYP3a4-inh | 0.391 |
CYP3a4-sub | 0.96 |
CL | 12.512 |
T12 | 0.276 |
hERG | 0.98 |
Ames | 0.076 |
ROA | 0.2 |
SkinSen | 0.88 |
Carcinogencity | 0.037 |
EI | 0.003 |
Respiratory | 0.552 |
NR-Aromatase | 0.259 |
Antiviral | No |
Prediction | 0.833432 |