Chemoinformaics analysis of Mansonone M
Molecular Weight | 272.3 | nRot | 1 |
Heavy Atom Molecular Weight | 256.172 | nRig | 16 |
Exact Molecular Weight | 272.105 | nRing | 3 |
Solubility: LogS | -3.615 | nHRing | 1 |
Solubility: LogP | 3.841 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | 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 | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 40.5967 |
nHD | 0 | BPOL | 21.2593 |
QED | 0.773 |
Synth | 3.546 |
Natural Product Likeliness | 0.931 |
NR-PPAR-gamma | 0.85 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.044 |
CACO-2 | -4.903 |
MDCK | 0.00000538 |
BBB | 0.024 |
PPB | 0.931979 |
VDSS | 0.898 |
FU | 0.0919821 |
CYP1A2-inh | 0.944 |
CYP1A2-sub | 0.934 |
CYP2c19-inh | 0.044 |
CYP2c19-sub | 0.628 |
CYP2c9-inh | 0.138 |
CYP2c9-sub | 0.597 |
CYP2d6-inh | 0.094 |
CYP2d6-sub | 0.362 |
CYP3a4-inh | 0.101 |
CYP3a4-sub | 0.187 |
CL | 12.473 |
T12 | 0.719 |
hERG | 0.009 |
Ames | 0.546 |
ROA | 0.544 |
SkinSen | 0.864 |
Carcinogencity | 0.386 |
EI | 0.902 |
Respiratory | 0.533 |
NR-Aromatase | 0.265 |
Antiviral | Yes |
Prediction | 0.748371 |