Chemoinformaics analysis of Belamcandal
Molecular Weight | 528.73 | nRot | 12 |
Heavy Atom Molecular Weight | 480.346 | nRig | 18 |
Exact Molecular Weight | 528.345 | nRing | 2 |
Solubility: LogS | -4.421 | nHRing | 0 |
Solubility: LogP | 3.755 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 90.2581 |
nHD | 3 | BPOL | 51.6259 |
QED | 0.101 |
Synth | 5.687 |
Natural Product Likeliness | 3.649 |
NR-PPAR-gamma | 0.253 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.016 |
Pgp-sub | 0.609 |
HIA | 0.035 |
CACO-2 | -4.768 |
MDCK | 0.0000158 |
BBB | 0.302 |
PPB | 0.942709 |
VDSS | 1.365 |
FU | 0.0413499 |
CYP1A2-inh | 0.17 |
CYP1A2-sub | 0.111 |
CYP2c19-inh | 0.203 |
CYP2c19-sub | 0.302 |
CYP2c9-inh | 0.174 |
CYP2c9-sub | 0.543 |
CYP2d6-inh | 0.159 |
CYP2d6-sub | 0.072 |
CYP3a4-inh | 0.869 |
CYP3a4-sub | 0.265 |
CL | 6.715 |
T12 | 0.178 |
hERG | 0.163 |
Ames | 0.167 |
ROA | 0.906 |
SkinSen | 0.762 |
Carcinogencity | 0.948 |
EI | 0.011 |
Respiratory | 0.974 |
NR-Aromatase | 0.884 |
Antiviral | Yes |
Prediction | 0.735306 |