Chemoinformaics analysis of Mesuaferrone B
Molecular Weight | 540.48 | nRot | 3 |
Heavy Atom Molecular Weight | 520.32 | nRig | 36 |
Exact Molecular Weight | 540.106 | nRing | 6 |
Solubility: LogS | -5.648 | nHRing | 2 |
Solubility: LogP | 5.583 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 4 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 28 |
No. of Oxygen atom | 10 | No. of Arom Bond | 29 |
nHA | 10 | APOL | 71.4559 |
nHD | 6 | BPOL | 25.2721 |
QED | 0.181 |
Synth | 3.574 |
Natural Product Likeliness | 1.394 |
NR-PPAR-gamma | 0.866 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.018 |
Pgp-sub | 0.001 |
HIA | 0.308 |
CACO-2 | -5.222 |
MDCK | 0.00000594 |
BBB | 0.001 |
PPB | 0.991383 |
VDSS | 0.318 |
FU | 0.0191759 |
CYP1A2-inh | 0.618 |
CYP1A2-sub | 0.089 |
CYP2c19-inh | 0.753 |
CYP2c19-sub | 0.039 |
CYP2c9-inh | 0.791 |
CYP2c9-sub | 0.926 |
CYP2d6-inh | 0.066 |
CYP2d6-sub | 0.236 |
CYP3a4-inh | 0.226 |
CYP3a4-sub | 0.085 |
CL | 5.252 |
T12 | 0.311 |
hERG | 0.069 |
Ames | 0.702 |
ROA | 0.779 |
SkinSen | 0.88 |
Carcinogencity | 0.17 |
EI | 0.896 |
Respiratory | 0.045 |
NR-Aromatase | 0.895 |
Antiviral | Yes |
Prediction | 0.70286 |