Chemoinformaics analysis of Matricaria ester
Molecular Weight | 174.199 | nRot | 1 |
Heavy Atom Molecular Weight | 164.119 | nRig | 5 |
Exact Molecular Weight | 174.068 | nRing | 0 |
Solubility: LogS | -2.862 | nHRing | 0 |
Solubility: LogP | 2.854 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | 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 | 10 | 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 | 26.6419 |
nHD | 0 | BPOL | 12.6361 |
QED | 0.34 |
Synth | 3.747 |
Natural Product Likeliness | 2.329 |
NR-PPAR-gamma | 0.849 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0 |
HIA | 0.249 |
CACO-2 | -4.214 |
MDCK | 0.0000268 |
BBB | 0.014 |
PPB | 0.997639 |
VDSS | 1.08 |
FU | 0.0232103 |
CYP1A2-inh | 0.981 |
CYP1A2-sub | 0.688 |
CYP2c19-inh | 0.968 |
CYP2c19-sub | 0.781 |
CYP2c9-inh | 0.937 |
CYP2c9-sub | 0.566 |
CYP2d6-inh | 0.889 |
CYP2d6-sub | 0.141 |
CYP3a4-inh | 0.892 |
CYP3a4-sub | 0.351 |
CL | 7.58 |
T12 | 0.695 |
hERG | 0.01 |
Ames | 0.814 |
ROA | 0.923 |
SkinSen | 0.974 |
Carcinogencity | 0.73 |
EI | 0.931 |
Respiratory | 0.951 |
NR-Aromatase | 0.866 |
Antiviral | No |
Prediction | 0.744685 |