Chemoinformaics analysis of RUBITIC-ACID
Molecular Weight | 472.71 | nRot | 1 |
Heavy Atom Molecular Weight | 424.326 | nRig | 27 |
Exact Molecular Weight | 472.355 | nRing | 5 |
Solubility: LogS | -3.969 | nHRing | 0 |
Solubility: LogP | 4.814 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 82 | 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 | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 85.3141 |
nHD | 3 | BPOL | 49.0219 |
QED | 0.405 |
Synth | 5.012 |
Natural Product Likeliness | 3.097 |
NR-PPAR-gamma | 0.908 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.001 |
HIA | 0.03 |
CACO-2 | -5.241 |
MDCK | 0.0000188 |
BBB | 0.952 |
PPB | 0.940078 |
VDSS | 0.698 |
FU | 0.0380648 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.294 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.933 |
CYP2c9-inh | 0.096 |
CYP2c9-sub | 0.805 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.218 |
CYP3a4-inh | 0.1 |
CYP3a4-sub | 0.318 |
CL | 5.501 |
T12 | 0.022 |
hERG | 0.001 |
Ames | 0.012 |
ROA | 0.184 |
SkinSen | 0.009 |
Carcinogencity | 0.033 |
EI | 0.08 |
Respiratory | 0.97 |
NR-Aromatase | 0.814 |
Antiviral | No |
Prediction | 0.604963 |