Chemoinformaics analysis of Procurcumenol
Molecular Weight | 234.339 | nRot | 0 |
Heavy Atom Molecular Weight | 212.163 | nRig | 13 |
Exact Molecular Weight | 234.162 | nRing | 2 |
Solubility: LogS | -3.509 | nHRing | 0 |
Solubility: LogP | 2.796 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 39 | 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 | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 41.3234 |
nHD | 1 | BPOL | 22.9386 |
QED | 0.516 |
Synth | 4.33 |
Natural Product Likeliness | 2.798 |
NR-PPAR-gamma | 0.022 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.026 |
Pgp-sub | 0.023 |
HIA | 0.012 |
CACO-2 | -4.597 |
MDCK | 0.0000177 |
BBB | 0.679 |
PPB | 0.823749 |
VDSS | 1.36 |
FU | 0.164788 |
CYP1A2-inh | 0.055 |
CYP1A2-sub | 0.167 |
CYP2c19-inh | 0.186 |
CYP2c19-sub | 0.859 |
CYP2c9-inh | 0.049 |
CYP2c9-sub | 0.143 |
CYP2d6-inh | 0.029 |
CYP2d6-sub | 0.224 |
CYP3a4-inh | 0.063 |
CYP3a4-sub | 0.461 |
CL | 14.348 |
T12 | 0.517 |
hERG | 0.01 |
Ames | 0.027 |
ROA | 0.891 |
SkinSen | 0.351 |
Carcinogencity | 0.84 |
EI | 0.224 |
Respiratory | 0.963 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.894255 |