Chemoinformaics analysis of Methyl isopimarate
Molecular Weight | 316.485 | nRot | 2 |
Heavy Atom Molecular Weight | 284.229 | nRig | 18 |
Exact Molecular Weight | 316.24 | nRing | 3 |
Solubility: LogS | -5.192 | nHRing | 0 |
Solubility: LogP | 4.995 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | 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 | 58.0114 |
nHD | 0 | BPOL | 34.7066 |
QED | 0.511 |
Synth | 4.435 |
Natural Product Likeliness | 3.283 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.738 |
MDCK | 0.0000308 |
BBB | 0.046 |
PPB | 0.950502 |
VDSS | 1.012 |
FU | 0.0419569 |
CYP1A2-inh | 0.163 |
CYP1A2-sub | 0.583 |
CYP2c19-inh | 0.291 |
CYP2c19-sub | 0.902 |
CYP2c9-inh | 0.318 |
CYP2c9-sub | 0.48 |
CYP2d6-inh | 0.434 |
CYP2d6-sub | 0.424 |
CYP3a4-inh | 0.952 |
CYP3a4-sub | 0.399 |
CL | 3.77 |
T12 | 0.165 |
hERG | 0.012 |
Ames | 0.004 |
ROA | 0.019 |
SkinSen | 0.297 |
Carcinogencity | 0.096 |
EI | 0.665 |
Respiratory | 0.92 |
NR-Aromatase | 0.447 |
Antiviral | No |
Prediction | 0.6673 |