Chemoinformaics analysis of MYRECOMMUNIC-ACID-METHYL-ETHER
Molecular Weight | 242.403 | nRot | 12 |
Heavy Atom Molecular Weight | 212.163 | nRig | 1 |
Exact Molecular Weight | 242.225 | nRing | 0 |
Solubility: LogS | -6.188 | nHRing | 0 |
Solubility: LogP | 6.254 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | 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 | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 46.6578 |
nHD | 0 | BPOL | 32.7002 |
QED | 0.361 |
Synth | 1.689 |
Natural Product Likeliness | 0.283 |
NR-PPAR-gamma | 0.08 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.149 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.68 |
MDCK | 0.0000185 |
BBB | 0.76 |
PPB | 0.970026 |
VDSS | 1.332 |
FU | 0.018723 |
CYP1A2-inh | 0.873 |
CYP1A2-sub | 0.274 |
CYP2c19-inh | 0.566 |
CYP2c19-sub | 0.186 |
CYP2c9-inh | 0.336 |
CYP2c9-sub | 0.932 |
CYP2d6-inh | 0.078 |
CYP2d6-sub | 0.082 |
CYP3a4-inh | 0.399 |
CYP3a4-sub | 0.083 |
CL | 5.461 |
T12 | 0.407 |
hERG | 0.168 |
Ames | 0.006 |
ROA | 0.029 |
SkinSen | 0.949 |
Carcinogencity | 0.082 |
EI | 0.973 |
Respiratory | 0.897 |
NR-Aromatase | 0.025 |
Antiviral | Yes |
Prediction | 0.75708 |