Chemoinformaics analysis of BONASPECTIN-F
Molecular Weight | 642.742 | nRot | 14 |
Heavy Atom Molecular Weight | 596.374 | nRig | 23 |
Exact Molecular Weight | 642.304 | nRing | 4 |
Solubility: LogS | -5.613 | nHRing | 1 |
Solubility: LogP | 3.845 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 92 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 3 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 35 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 11 | No. of Arom Bond | 18 |
nHA | 11 | APOL | 97.9445 |
nHD | 1 | BPOL | 63.5075 |
QED | 0.213 |
Synth | 4.136 |
Natural Product Likeliness | 0.833 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.025 |
HIA | 0.011 |
CACO-2 | -5.021 |
MDCK | 0.0000326 |
BBB | 0.054 |
PPB | 0.599093 |
VDSS | 0.602 |
FU | 0.345024 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.986 |
CYP2c19-inh | 0.105 |
CYP2c19-sub | 0.967 |
CYP2c9-inh | 0.381 |
CYP2c9-sub | 0.843 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.931 |
CYP3a4-inh | 0.886 |
CYP3a4-sub | 0.947 |
CL | 6.977 |
T12 | 0.166 |
hERG | 0.098 |
Ames | 0.049 |
ROA | 0.4 |
SkinSen | 0.251 |
Carcinogencity | 0.012 |
EI | 0.01 |
Respiratory | 0.027 |
NR-Aromatase | 0.515 |
Antiviral | Yes |
Prediction | 0.962711 |