Chemoinformaics analysis of RUGOSANINE B
Molecular Weight | 621.738 | nRot | 7 |
Heavy Atom Molecular Weight | 582.426 | nRig | 40 |
Exact Molecular Weight | 621.295 | nRing | 6 |
Solubility: LogS | -3.923 | nHRing | 3 |
Solubility: LogP | 3.928 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 3 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 39 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 5 | No. of Arom Atom | 21 |
No. of Oxygen atom | 5 | No. of Arom Bond | 22 |
nHA | 6 | APOL | 95.6349 |
nHD | 3 | BPOL | 50.3311 |
QED | 0.326 |
Synth | 5.608 |
Natural Product Likeliness | 0.782 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.022 |
HIA | 0.317 |
CACO-2 | -5.616 |
MDCK | 0.00000642 |
BBB | 0.454 |
PPB | 0.923782 |
VDSS | 1.562 |
FU | 0.0309887 |
CYP1A2-inh | 0.038 |
CYP1A2-sub | 0.14 |
CYP2c19-inh | 0.828 |
CYP2c19-sub | 0.893 |
CYP2c9-inh | 0.734 |
CYP2c9-sub | 0.607 |
CYP2d6-inh | 0.958 |
CYP2d6-sub | 0.893 |
CYP3a4-inh | 0.966 |
CYP3a4-sub | 0.88 |
CL | 8.311 |
T12 | 0.471 |
hERG | 0.57 |
Ames | 0.714 |
ROA | 0.869 |
SkinSen | 0.04 |
Carcinogencity | 0.82 |
EI | 0.005 |
Respiratory | 0.394 |
NR-Aromatase | 0.089 |
Antiviral | Yes |
Prediction | 0.979542 |