Chemoinformaics analysis of Volubilinin
Molecular Weight | 476.434 | nRot | 5 |
Heavy Atom Molecular Weight | 452.242 | nRig | 24 |
Exact Molecular Weight | 476.132 | nRing | 4 |
Solubility: LogS | -3.362 | nHRing | 2 |
Solubility: LogP | 0.115 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 11 | No. of Arom Bond | 17 |
nHA | 11 | APOL | 63.235 |
nHD | 6 | BPOL | 31.889 |
QED | 0.3 |
Synth | 4.015 |
Natural Product Likeliness | 1.734 |
NR-PPAR-gamma | 0.945 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.867 |
HIA | 0.789 |
CACO-2 | -6.019 |
MDCK | 0.0000197 |
BBB | 0.056 |
PPB | 0.784494 |
VDSS | 1.036 |
FU | 0.163903 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.174 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.105 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.502 |
CYP2d6-inh | 0.038 |
CYP2d6-sub | 0.216 |
CYP3a4-inh | 0.074 |
CYP3a4-sub | 0.029 |
CL | 2.003 |
T12 | 0.399 |
hERG | 0.052 |
Ames | 0.454 |
ROA | 0.473 |
SkinSen | 0.08 |
Carcinogencity | 0.053 |
EI | 0.007 |
Respiratory | 0.022 |
NR-Aromatase | 0.875 |
Antiviral | Yes |
Prediction | 0.842221 |