Chemoinformaics analysis of methoxy malic acid
Molecular Weight | 521.651 | nRot | 21 |
Heavy Atom Molecular Weight | 478.307 | nRig | 10 |
Exact Molecular Weight | 521.299 | nRing | 1 |
Solubility: LogS | -4.093 | nHRing | 0 |
Solubility: LogP | 5.448 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 43 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 8 | APOL | 82.9481 |
nHD | 3 | BPOL | 50.6519 |
QED | 0.069 |
Synth | 2.729 |
Natural Product Likeliness | 0.006 |
NR-PPAR-gamma | 0.65 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.993 |
Pgp-sub | 0.98 |
HIA | 0.42 |
CACO-2 | -5.123 |
MDCK | 0.0000367 |
BBB | 0.683 |
PPB | 0.987259 |
VDSS | 0.272 |
FU | 0.00554751 |
CYP1A2-inh | 0.248 |
CYP1A2-sub | 0.128 |
CYP2c19-inh | 0.65 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.506 |
CYP2c9-sub | 0.968 |
CYP2d6-inh | 0.167 |
CYP2d6-sub | 0.047 |
CYP3a4-inh | 0.334 |
CYP3a4-sub | 0.046 |
CL | 8.603 |
T12 | 0.843 |
hERG | 0.009 |
Ames | 0.004 |
ROA | 0.004 |
SkinSen | 0.961 |
Carcinogencity | 0.181 |
EI | 0.078 |
Respiratory | 0.534 |
NR-Aromatase | 0.234 |
Antiviral | Yes |
Prediction | 0.867861 |