Chemoinformaics analysis of Randilongin
Molecular Weight | 613.024 | nRot | 33 |
Heavy Atom Molecular Weight | 540.448 | nRig | 8 |
Exact Molecular Weight | 612.548 | nRing | 1 |
Solubility: LogS | -7.641 | nHRing | 0 |
Solubility: LogP | 15.004 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 116 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 72 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 41 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 118.885 |
nHD | 1 | BPOL | 74.8349 |
QED | 0.049 |
Synth | 2.417 |
Natural Product Likeliness | 0.283 |
NR-PPAR-gamma | 0.215 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.029 |
HIA | 0.005 |
CACO-2 | -5.585 |
MDCK | 0.00000197 |
BBB | 0.001 |
PPB | 1.0679 |
VDSS | 5.75 |
FU | 0.00242194 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.1 |
CYP2c19-inh | 0.098 |
CYP2c19-sub | 0.039 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.995 |
CYP2d6-inh | 0.054 |
CYP2d6-sub | 0.018 |
CYP3a4-inh | 0.124 |
CYP3a4-sub | 0.015 |
CL | 4.533 |
T12 | 0.012 |
hERG | 0.943 |
Ames | 0.012 |
ROA | 0.008 |
SkinSen | 0.994 |
Carcinogencity | 0.022 |
EI | 0.92 |
Respiratory | 0.305 |
NR-Aromatase | 0.107 |
Antiviral | No |
Prediction | 0.607657 |