Chemoinformaics analysis of Benzoylmesaconine
Molecular Weight | 589.682 | nRot | 7 |
Heavy Atom Molecular Weight | 546.338 | nRig | 31 |
Exact Molecular Weight | 589.289 | nRing | 7 |
Solubility: LogS | -3.779 | nHRing | 1 |
Solubility: LogP | 1.202 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 43 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 31 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 89.5621 |
nHD | 4 | BPOL | 54.3959 |
QED | 0.311 |
Synth | 7.26 |
Natural Product Likeliness | 2.998 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.985 |
Pgp-sub | 0.99 |
HIA | 0.92 |
CACO-2 | -5.599 |
MDCK | 0.0000718 |
BBB | 0.095 |
PPB | 0.214415 |
VDSS | 0.761 |
FU | 0.5534 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.929 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.647 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.014 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.254 |
CYP3a4-inh | 0.094 |
CYP3a4-sub | 0.32 |
CL | 2.368 |
T12 | 0.588 |
hERG | 0.615 |
Ames | 0.076 |
ROA | 0.626 |
SkinSen | 0.176 |
Carcinogencity | 0.01 |
EI | 0.007 |
Respiratory | 0.96 |
NR-Aromatase | 0.059 |
Antiviral | Yes |
Prediction | 0.764481 |