Chemoinformaics analysis of (z)-Non-2-en-6,8-diynoic acid isobutylamide
Molecular Weight | 203.285 | nRot | 5 |
Heavy Atom Molecular Weight | 186.149 | nRig | 4 |
Exact Molecular Weight | 203.131 | nRing | 0 |
Solubility: LogS | -2.419 | nHRing | 0 |
Solubility: LogP | 2.555 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 34.9475 |
nHD | 1 | BPOL | 18.4925 |
QED | 0.535 |
Synth | 3.332 |
Natural Product Likeliness | 1.515 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.13 |
CACO-2 | -3.784 |
MDCK | 0.000131166 |
BBB | 0.452 |
PPB | 0.944737 |
VDSS | 0.814 |
FU | 0.0214713 |
CYP1A2-inh | 0.918 |
CYP1A2-sub | 0.174 |
CYP2c19-inh | 0.946 |
CYP2c19-sub | 0.526 |
CYP2c9-inh | 0.824 |
CYP2c9-sub | 0.95 |
CYP2d6-inh | 0.255 |
CYP2d6-sub | 0.638 |
CYP3a4-inh | 0.573 |
CYP3a4-sub | 0.17 |
CL | 12.052 |
T12 | 0.748 |
hERG | 0.007 |
Ames | 0.924 |
ROA | 0.127 |
SkinSen | 0.938 |
Carcinogencity | 0.947 |
EI | 0.917 |
Respiratory | 0.948 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.601162 |