Chemoinformaics analysis of Marasmic Acid
Molecular Weight | 262.305 | nRot | 1 |
Heavy Atom Molecular Weight | 244.161 | nRig | 18 |
Exact Molecular Weight | 262.121 | nRing | 4 |
Solubility: LogS | -3.564 | nHRing | 1 |
Solubility: LogP | 2.068 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 40.2603 |
nHD | 1 | BPOL | 21.5297 |
QED | 0.573 |
Synth | 5.1 |
Natural Product Likeliness | 2.767 |
NR-PPAR-gamma | 0.478 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.002 |
HIA | 0.018 |
CACO-2 | -4.788 |
MDCK | 0.0000197 |
BBB | 0.904 |
PPB | 0.681443 |
VDSS | 0.952 |
FU | 0.427555 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.854 |
CYP2c19-inh | 0.221 |
CYP2c19-sub | 0.851 |
CYP2c9-inh | 0.047 |
CYP2c9-sub | 0.747 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.515 |
CYP3a4-inh | 0.323 |
CYP3a4-sub | 0.478 |
CL | 5.467 |
T12 | 0.235 |
hERG | 0.024 |
Ames | 0.964 |
ROA | 0.815 |
SkinSen | 0.13 |
Carcinogencity | 0.947 |
EI | 0.06 |
Respiratory | 0.958 |
NR-Aromatase | 0.827 |
Antiviral | Yes |
Prediction | 0.667187 |