Chemoinformaics analysis of Belamcandol A
Molecular Weight | 362.554 | nRot | 15 |
Heavy Atom Molecular Weight | 324.25 | nRig | 7 |
Exact Molecular Weight | 362.282 | nRing | 1 |
Solubility: LogS | -4.648 | nHRing | 0 |
Solubility: LogP | 6.923 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 66.1541 |
nHD | 1 | BPOL | 41.5939 |
QED | 0.275 |
Synth | 2.295 |
Natural Product Likeliness | 0.942 |
NR-PPAR-gamma | 0.92 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.173 |
Pgp-sub | 0.002 |
HIA | 0.017 |
CACO-2 | -4.794 |
MDCK | 0.0000195 |
BBB | 0.097 |
PPB | 1.00062 |
VDSS | 8.482 |
FU | 0.0105926 |
CYP1A2-inh | 0.324 |
CYP1A2-sub | 0.864 |
CYP2c19-inh | 0.579 |
CYP2c19-sub | 0.454 |
CYP2c9-inh | 0.236 |
CYP2c9-sub | 0.967 |
CYP2d6-inh | 0.608 |
CYP2d6-sub | 0.946 |
CYP3a4-inh | 0.545 |
CYP3a4-sub | 0.096 |
CL | 5.284 |
T12 | 0.75 |
hERG | 0.23 |
Ames | 0.048 |
ROA | 0.032 |
SkinSen | 0.973 |
Carcinogencity | 0.029 |
EI | 0.945 |
Respiratory | 0.614 |
NR-Aromatase | 0.57 |
Antiviral | Yes |
Prediction | 0.639015 |