Chemoinformaics analysis of RAPANONE
Molecular Weight | 322.445 | nRot | 12 |
Heavy Atom Molecular Weight | 292.205 | nRig | 7 |
Exact Molecular Weight | 322.214 | nRing | 1 |
Solubility: LogS | -3.578 | nHRing | 0 |
Solubility: LogP | 5.965 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 54.9418 |
nHD | 2 | BPOL | 31.8322 |
QED | 0.197 |
Synth | 2.608 |
Natural Product Likeliness | 1.418 |
NR-PPAR-gamma | 0.982 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.002 |
HIA | 0.007 |
CACO-2 | -4.977 |
MDCK | 0.0000219 |
BBB | 0.021 |
PPB | 0.99142 |
VDSS | 4.499 |
FU | 0.0147015 |
CYP1A2-inh | 0.808 |
CYP1A2-sub | 0.203 |
CYP2c19-inh | 0.517 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.408 |
CYP2c9-sub | 0.859 |
CYP2d6-inh | 0.82 |
CYP2d6-sub | 0.424 |
CYP3a4-inh | 0.139 |
CYP3a4-sub | 0.04 |
CL | 8.652 |
T12 | 0.834 |
hERG | 0.017 |
Ames | 0.499 |
ROA | 0.081 |
SkinSen | 0.974 |
Carcinogencity | 0.157 |
EI | 0.941 |
Respiratory | 0.32 |
NR-Aromatase | 0.927 |
Antiviral | Yes |
Prediction | 0.730047 |