Chemoinformaics analysis of PROTOEMETINE
Molecular Weight | 317.429 | nRot | 5 |
Heavy Atom Molecular Weight | 290.213 | nRig | 17 |
Exact Molecular Weight | 317.199 | nRing | 3 |
Solubility: LogS | -2.417 | nHRing | 2 |
Solubility: LogP | 2.566 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 23 | 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 | 19 | 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 | 4 | APOL | 53.2394 |
nHD | 0 | BPOL | 33.1366 |
QED | 0.782 |
Synth | 3.535 |
Natural Product Likeliness | 1.388 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.657 |
Pgp-sub | 0.626 |
HIA | 0.004 |
CACO-2 | -4.602 |
MDCK | 0.0000187 |
BBB | 0.97 |
PPB | 0.309739 |
VDSS | 1.773 |
FU | 0.300278 |
CYP1A2-inh | 0.043 |
CYP1A2-sub | 0.903 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.942 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.239 |
CYP2d6-inh | 0.886 |
CYP2d6-sub | 0.915 |
CYP3a4-inh | 0.05 |
CYP3a4-sub | 0.875 |
CL | 10.881 |
T12 | 0.576 |
hERG | 0.191 |
Ames | 0.04 |
ROA | 0.111 |
SkinSen | 0.867 |
Carcinogencity | 0.112 |
EI | 0.025 |
Respiratory | 0.939 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.598507 |