Chemoinformaics analysis of PRISTIMERIN
Molecular Weight | 464.646 | nRot | 1 |
Heavy Atom Molecular Weight | 424.326 | nRig | 28 |
Exact Molecular Weight | 464.293 | nRing | 5 |
Solubility: LogS | -4.955 | nHRing | 0 |
Solubility: LogP | 5.65 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 79.9797 |
nHD | 1 | BPOL | 43.6003 |
QED | 0.45 |
Synth | 5.039 |
Natural Product Likeliness | 2.674 |
NR-PPAR-gamma | 0.9 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.087 |
Pgp-sub | 0.001 |
HIA | 0.014 |
CACO-2 | -5.063 |
MDCK | 0.0000218 |
BBB | 0.12 |
PPB | 0.985112 |
VDSS | 1.363 |
FU | 0.0552954 |
CYP1A2-inh | 0.048 |
CYP1A2-sub | 0.935 |
CYP2c19-inh | 0.116 |
CYP2c19-sub | 0.866 |
CYP2c9-inh | 0.173 |
CYP2c9-sub | 0.205 |
CYP2d6-inh | 0.614 |
CYP2d6-sub | 0.076 |
CYP3a4-inh | 0.685 |
CYP3a4-sub | 0.925 |
CL | 4.419 |
T12 | 0.474 |
hERG | 0.087 |
Ames | 0.188 |
ROA | 0.19 |
SkinSen | 0.195 |
Carcinogencity | 0.644 |
EI | 0.085 |
Respiratory | 0.947 |
NR-Aromatase | 0.929 |
Antiviral | Yes |
Prediction | 0.773499 |