Chemoinformaics analysis of MASLINIC LACTONE
Molecular Weight | 488.709 | nRot | 0 |
Heavy Atom Molecular Weight | 440.325 | nRig | 31 |
Exact Molecular Weight | 488.35 | nRing | 8 |
Solubility: LogS | -4.519 | nHRing | 3 |
Solubility: LogP | 4.378 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 8 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 30 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 86.1161 |
nHD | 3 | BPOL | 50.7579 |
QED | 0.424 |
Synth | 7.491 |
Natural Product Likeliness | 2.655 |
NR-PPAR-gamma | 0.651 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.771 |
Pgp-sub | 0 |
HIA | 0.034 |
CACO-2 | -5.167 |
MDCK | 0.0000217 |
BBB | 0.484 |
PPB | 0.961739 |
VDSS | 1.084 |
FU | 0.0433871 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.581 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.922 |
CYP2c9-inh | 0.076 |
CYP2c9-sub | 0.24 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.437 |
CYP3a4-inh | 0.224 |
CYP3a4-sub | 0.276 |
CL | 16.129 |
T12 | 0.041 |
hERG | 0.026 |
Ames | 0.074 |
ROA | 0.187 |
SkinSen | 0.043 |
Carcinogencity | 0.038 |
EI | 0.056 |
Respiratory | 0.771 |
NR-Aromatase | 0.725 |
Antiviral | Yes |
Prediction | 0.559479 |