Chemoinformaics analysis of Eremanthin
Molecular Weight | 230.307 | nRot | 0 |
Heavy Atom Molecular Weight | 212.163 | nRig | 18 |
Exact Molecular Weight | 230.131 | nRing | 3 |
Solubility: LogS | -3.458 | nHRing | 1 |
Solubility: LogP | 3.516 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 38.6563 |
nHD | 0 | BPOL | 20.6617 |
QED | 0.363 |
Synth | 4.391 |
Natural Product Likeliness | 3.364 |
NR-PPAR-gamma | 0.071 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.544 |
MDCK | 0.0000266 |
BBB | 0.093 |
PPB | 0.778616 |
VDSS | 2.014 |
FU | 0.163014 |
CYP1A2-inh | 0.748 |
CYP1A2-sub | 0.241 |
CYP2c19-inh | 0.26 |
CYP2c19-sub | 0.454 |
CYP2c9-inh | 0.206 |
CYP2c9-sub | 0.101 |
CYP2d6-inh | 0.032 |
CYP2d6-sub | 0.346 |
CYP3a4-inh | 0.489 |
CYP3a4-sub | 0.183 |
CL | 15.412 |
T12 | 0.287 |
hERG | 0.021 |
Ames | 0.019 |
ROA | 0.876 |
SkinSen | 0.614 |
Carcinogencity | 0.56 |
EI | 0.86 |
Respiratory | 0.976 |
NR-Aromatase | 0.632 |
Antiviral | Yes |
Prediction | 0.742982 |