Chemoinformaics analysis of isomasticadienonic-acid
Molecular Weight | 514.659 | nRot | 4 |
Heavy Atom Molecular Weight | 472.323 | nRig | 19 |
Exact Molecular Weight | 514.293 | nRing | 4 |
Solubility: LogS | -4.698 | nHRing | 0 |
Solubility: LogP | 4.505 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 83.7193 |
nHD | 4 | BPOL | 44.7387 |
QED | 0.724 |
Synth | 4.393 |
Natural Product Likeliness | 3.015 |
NR-PPAR-gamma | 0.237 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.963 |
MDCK | 0.0000177 |
BBB | 0.163 |
PPB | 0.951358 |
VDSS | 0.531 |
FU | 0.0137436 |
CYP1A2-inh | 0.041 |
CYP1A2-sub | 0.754 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.906 |
CYP2c9-inh | 0.169 |
CYP2c9-sub | 0.432 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.569 |
CYP3a4-inh | 0.197 |
CYP3a4-sub | 0.241 |
CL | 0.713 |
T12 | 0.081 |
hERG | 0.007 |
Ames | 0.015 |
ROA | 0.3 |
SkinSen | 0.065 |
Carcinogencity | 0.107 |
EI | 0.026 |
Respiratory | 0.904 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.810091 |