Chemoinformaics analysis of 5-methoxyvasicinone
Molecular Weight | 232.239 | nRot | 1 |
Heavy Atom Molecular Weight | 220.143 | nRig | 16 |
Exact Molecular Weight | 232.085 | nRing | 3 |
Solubility: LogS | -1.671 | nHRing | 2 |
Solubility: LogP | 0.537 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 10 |
No. of Oxygen atom | 3 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 32.6475 |
nHD | 1 | BPOL | 17.4925 |
QED | 0.791 |
Synth | 2.868 |
Natural Product Likeliness | 0.243 |
NR-PPAR-gamma | 0.547 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.172 |
HIA | 0.048 |
CACO-2 | -4.802 |
MDCK | 0.0000138 |
BBB | 0.969 |
PPB | 0.703593 |
VDSS | 1.198 |
FU | 0.284747 |
CYP1A2-inh | 0.211 |
CYP1A2-sub | 0.846 |
CYP2c19-inh | 0.178 |
CYP2c19-sub | 0.869 |
CYP2c9-inh | 0.054 |
CYP2c9-sub | 0.565 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.712 |
CYP3a4-inh | 0.031 |
CYP3a4-sub | 0.693 |
CL | 6.237 |
T12 | 0.564 |
hERG | 0.097 |
Ames | 0.225 |
ROA | 0.036 |
SkinSen | 0.216 |
Carcinogencity | 0.958 |
EI | 0.272 |
Respiratory | 0.896 |
NR-Aromatase | 0.16 |
Antiviral | No |
Prediction | 0.630151 |