Chemoinformaics analysis of Mollugogenol A
Molecular Weight | 476.742 | nRot | 1 |
Heavy Atom Molecular Weight | 424.326 | nRig | 25 |
Exact Molecular Weight | 476.387 | nRing | 5 |
Solubility: LogS | -4.004 | nHRing | 0 |
Solubility: LogP | 4.514 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 87.9812 |
nHD | 4 | BPOL | 52.1668 |
QED | 0.421 |
Synth | 5.047 |
Natural Product Likeliness | 2.582 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.927 |
Pgp-sub | 0.014 |
HIA | 0.006 |
CACO-2 | -5.045 |
MDCK | 0.0000536 |
BBB | 0.091 |
PPB | 0.903985 |
VDSS | 0.784 |
FU | 0.0378323 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.262 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.918 |
CYP2c9-inh | 0.146 |
CYP2c9-sub | 0.384 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.223 |
CYP3a4-inh | 0.346 |
CYP3a4-sub | 0.284 |
CL | 3.953 |
T12 | 0.233 |
hERG | 0.056 |
Ames | 0.003 |
ROA | 0.604 |
SkinSen | 0.544 |
Carcinogencity | 0.003 |
EI | 0.147 |
Respiratory | 0.974 |
NR-Aromatase | 0.08 |
Antiviral | No |
Prediction | 0.655534 |