Chemoinformaics analysis of matricaria methyl ester
Molecular Weight | 172.183 | nRot | 1 |
Heavy Atom Molecular Weight | 164.119 | nRig | 5 |
Exact Molecular Weight | 172.052 | nRing | 0 |
Solubility: LogS | -3.369 | nHRing | 0 |
Solubility: LogP | 3.167 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | 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 | 25.3083 |
nHD | 0 | BPOL | 10.6297 |
QED | 0.331 |
Synth | 3.677 |
Natural Product Likeliness | 2.654 |
NR-PPAR-gamma | 0.078 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0 |
HIA | 0.874 |
CACO-2 | -4.321 |
MDCK | 0.000108812 |
BBB | 0.003 |
PPB | 1.01798 |
VDSS | 0.915 |
FU | 0.0346455 |
CYP1A2-inh | 0.983 |
CYP1A2-sub | 0.67 |
CYP2c19-inh | 0.915 |
CYP2c19-sub | 0.69 |
CYP2c9-inh | 0.896 |
CYP2c9-sub | 0.088 |
CYP2d6-inh | 0.62 |
CYP2d6-sub | 0.103 |
CYP3a4-inh | 0.846 |
CYP3a4-sub | 0.259 |
CL | 10.107 |
T12 | 0.431 |
hERG | 0 |
Ames | 0.665 |
ROA | 0.878 |
SkinSen | 0.958 |
Carcinogencity | 0.5 |
EI | 0.968 |
Respiratory | 0.495 |
NR-Aromatase | 0.854 |
Antiviral | No |
Prediction | 0.737821 |