Chemoinformaics analysis of (2E,8E)-10-HYDROXYPENTADECA-2,8-DIEN-4,6-DIYNAL
Molecular Weight | 230.307 | nRot | 6 |
Heavy Atom Molecular Weight | 212.163 | nRig | 35 |
Exact Molecular Weight | 230.131 | nRing | 0 |
Solubility: LogS | -5.655 | nHRing | 0 |
Solubility: LogP | 5.755 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 38.6563 |
nHD | 1 | BPOL | 18.9257 |
QED | 0.303 |
Synth | 5.05 |
Natural Product Likeliness | 1.66 |
NR-PPAR-gamma | 0.866 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0 |
HIA | 0.011 |
CACO-2 | -4.817 |
MDCK | 0.0000129 |
BBB | 0.109 |
PPB | 1.00174 |
VDSS | 0.597 |
FU | 0.00749156 |
CYP1A2-inh | 0.122 |
CYP1A2-sub | 0.459 |
CYP2c19-inh | 0.953 |
CYP2c19-sub | 0.526 |
CYP2c9-inh | 0.97 |
CYP2c9-sub | 0.964 |
CYP2d6-inh | 0.613 |
CYP2d6-sub | 0.33 |
CYP3a4-inh | 0.886 |
CYP3a4-sub | 0.889 |
CL | 11.555 |
T12 | 0.061 |
hERG | 0.149 |
Ames | 0.708 |
ROA | 0.846 |
SkinSen | 0.894 |
Carcinogencity | 0.249 |
EI | 0.011 |
Respiratory | 0.355 |
NR-Aromatase | 0.768 |
Antiviral | Yes |
Prediction | 0.624726 |