Chemoinformaics analysis of  Matteuorienate-B
Molecular Weight | 590.578 | nRot | 9 |
Heavy Atom Molecular Weight | 556.306 | nRig | 26 |
Exact Molecular Weight | 590.2 | nRing | 4 |
Solubility: LogS | -3.218 | nHRing | 2 |
Solubility: LogP | 1.889 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 29 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 13 | No. of Arom Bond | 12 |
nHA | 12 | APOL | 81.527 |
nHD | 6 | BPOL | 43.657 |
QED | 0.226 |
Synth | 4.574 |
Natural Product Likeliness | 2.005 |
NR-PPAR-gamma | 0.94 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.981 |
HIA | 0.591 |
CACO-2 | -6.206 |
MDCK | 0.0000045 |
BBB | 0.048 |
PPB | 0.91346 |
VDSS | 0.245 |
FU | 0.0410863 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.052 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.196 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.816 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.133 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.132 |
CL | 3.124 |
T12 | 0.572 |
hERG | 0.017 |
Ames | 0.14 |
ROA | 0.503 |
SkinSen | 0.054 |
Carcinogencity | 0.28 |
EI | 0.006 |
Respiratory | 0.012 |
NR-Aromatase | 0.093 |
Antiviral | Yes |
Prediction | 0.865078 |