Chemoinformaics analysis of MANSONONE C
Molecular Weight | 228.291 | nRot | 1 |
Heavy Atom Molecular Weight | 212.163 | nRig | 13 |
Exact Molecular Weight | 228.115 | nRing | 2 |
Solubility: LogS | -3.526 | nHRing | 0 |
Solubility: LogP | 4.012 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 37.3227 |
nHD | 0 | BPOL | 17.7873 |
QED | 0.678 |
Synth | 3.346 |
Natural Product Likeliness | 0.646 |
NR-PPAR-gamma | 0.97 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.008 |
HIA | 0.006 |
CACO-2 | -4.983 |
MDCK | 0.00000805 |
BBB | 0.147 |
PPB | 0.965017 |
VDSS | 0.687 |
FU | 0.046748 |
CYP1A2-inh | 0.976 |
CYP1A2-sub | 0.853 |
CYP2c19-inh | 0.171 |
CYP2c19-sub | 0.28 |
CYP2c9-inh | 0.36 |
CYP2c9-sub | 0.722 |
CYP2d6-inh | 0.62 |
CYP2d6-sub | 0.616 |
CYP3a4-inh | 0.09 |
CYP3a4-sub | 0.228 |
CL | 9.097 |
T12 | 0.629 |
hERG | 0.01 |
Ames | 0.693 |
ROA | 0.784 |
SkinSen | 0.952 |
Carcinogencity | 0.797 |
EI | 0.96 |
Respiratory | 0.828 |
NR-Aromatase | 0.058 |
Antiviral | No |
Prediction | 0.640366 |