Chemoinformaics analysis of Marmeline
Molecular Weight | 351.446 | nRot | 8 |
Heavy Atom Molecular Weight | 326.246 | nRig | 15 |
Exact Molecular Weight | 351.183 | nRing | 2 |
Solubility: LogS | -3.715 | nHRing | 0 |
Solubility: LogP | 4.101 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 56.9158 |
nHD | 2 | BPOL | 28.2542 |
QED | 0.56 |
Synth | 2.633 |
Natural Product Likeliness | 0.265 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.561 |
Pgp-sub | 0.235 |
HIA | 0.034 |
CACO-2 | -4.757 |
MDCK | 0.0000199 |
BBB | 0.566 |
PPB | 0.979358 |
VDSS | 1.278 |
FU | 0.0127117 |
CYP1A2-inh | 0.357 |
CYP1A2-sub | 0.069 |
CYP2c19-inh | 0.888 |
CYP2c19-sub | 0.502 |
CYP2c9-inh | 0.846 |
CYP2c9-sub | 0.948 |
CYP2d6-inh | 0.113 |
CYP2d6-sub | 0.896 |
CYP3a4-inh | 0.086 |
CYP3a4-sub | 0.423 |
CL | 12.499 |
T12 | 0.221 |
hERG | 0.557 |
Ames | 0.345 |
ROA | 0.016 |
SkinSen | 0.92 |
Carcinogencity | 0.108 |
EI | 0.025 |
Respiratory | 0.496 |
NR-Aromatase | 0.018 |
Antiviral | No |
Prediction | 0.721468 |