Chemoinformaics analysis of Belamcandaquinone B
Molecular Weight | 677.023 | nRot | 29 |
Heavy Atom Molecular Weight | 608.479 | nRig | 15 |
Exact Molecular Weight | 676.507 | nRing | 2 |
Solubility: LogS | -1.221 | nHRing | 0 |
Solubility: LogP | 11.785 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 117 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 68 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 44 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 122.832 |
nHD | 1 | BPOL | 73.4261 |
QED | 0.047 |
Synth | 3.364 |
Natural Product Likeliness | 0.897 |
NR-PPAR-gamma | 0.875 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.071 |
CACO-2 | -5.091 |
MDCK | 0.0000111 |
BBB | 0.006 |
PPB | 1.06751 |
VDSS | 10 |
FU | 0.00287904 |
CYP1A2-inh | 0.098 |
CYP1A2-sub | 0.213 |
CYP2c19-inh | 0.226 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.066 |
CYP2c9-sub | 0.994 |
CYP2d6-inh | 0.183 |
CYP2d6-sub | 0.967 |
CYP3a4-inh | 0.196 |
CYP3a4-sub | 0.023 |
CL | 3.047 |
T12 | 0.285 |
hERG | 0.27 |
Ames | 0.113 |
ROA | 0.028 |
SkinSen | 0.985 |
Carcinogencity | 0.012 |
EI | 0.877 |
Respiratory | 0.492 |
NR-Aromatase | 0.824 |
Antiviral | Yes |
Prediction | 0.779911 |