Chemoinformaics analysis of (E)-PENTADEC-2-ENAL
Molecular Weight | 224.388 | nRot | 12 |
Heavy Atom Molecular Weight | 196.164 | nRig | 2 |
Exact Molecular Weight | 224.214 | nRing | 0 |
Solubility: LogS | -0.533 | nHRing | 0 |
Solubility: LogP | 0.997 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | 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 | 28 | 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 | 44.5222 |
nHD | 0 | BPOL | 28.9578 |
QED | 0.479 |
Synth | 2.948 |
Natural Product Likeliness | 1.255 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.012 |
HIA | 0.005 |
CACO-2 | -4.315 |
MDCK | 0.0000313 |
BBB | 0.995 |
PPB | 0.26611 |
VDSS | 0.733 |
FU | 0.739324 |
CYP1A2-inh | 0.396 |
CYP1A2-sub | 0.599 |
CYP2c19-inh | 0.115 |
CYP2c19-sub | 0.815 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.84 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.693 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.225 |
CL | 10.749 |
T12 | 0.852 |
hERG | 0.007 |
Ames | 0.058 |
ROA | 0.014 |
SkinSen | 0.346 |
Carcinogencity | 0.42 |
EI | 0.994 |
Respiratory | 0.024 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.786791 |