Chemoinformaics analysis of 8-TRANS-PIPERAMIDE-C-9-1
Molecular Weight | 329.44 | nRot | 8 |
Heavy Atom Molecular Weight | 302.224 | nRig | 17 |
Exact Molecular Weight | 329.199 | nRing | 3 |
Solubility: LogS | -4.821 | nHRing | 2 |
Solubility: LogP | 4.58 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 54.9094 |
nHD | 0 | BPOL | 33.1366 |
QED | 0.664 |
Synth | 2.206 |
Natural Product Likeliness | 0.179 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.987 |
Pgp-sub | 0.013 |
HIA | 0.001 |
CACO-2 | -4.824 |
MDCK | 0.0000297 |
BBB | 0.898 |
PPB | 0.970601 |
VDSS | 1.11 |
FU | 0.0300793 |
CYP1A2-inh | 0.952 |
CYP1A2-sub | 0.297 |
CYP2c19-inh | 0.865 |
CYP2c19-sub | 0.221 |
CYP2c9-inh | 0.596 |
CYP2c9-sub | 0.754 |
CYP2d6-inh | 0.942 |
CYP2d6-sub | 0.887 |
CYP3a4-inh | 0.954 |
CYP3a4-sub | 0.176 |
CL | 13.084 |
T12 | 0.36 |
hERG | 0.53 |
Ames | 0.005 |
ROA | 0.025 |
SkinSen | 0.971 |
Carcinogencity | 0.562 |
EI | 0.101 |
Respiratory | 0.636 |
NR-Aromatase | 0.277 |
Antiviral | Yes |
Prediction | 0.726075 |