Chemoinformaics analysis of methyl abrusgenate
Molecular Weight | 486.737 | nRot | 1 |
Heavy Atom Molecular Weight | 436.337 | nRig | 27 |
Exact Molecular Weight | 486.371 | nRing | 5 |
Solubility: LogS | -4.583 | nHRing | 0 |
Solubility: LogP | 5.351 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 31 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 88.3176 |
nHD | 2 | BPOL | 52.7644 |
QED | 0.337 |
Synth | 4.898 |
Natural Product Likeliness | 2.961 |
NR-PPAR-gamma | 0.813 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.916 |
Pgp-sub | 0 |
HIA | 0.015 |
CACO-2 | -4.99 |
MDCK | 0.0000161 |
BBB | 0.884 |
PPB | 0.937487 |
VDSS | 1.166 |
FU | 0.0477329 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.361 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.953 |
CYP2c9-inh | 0.137 |
CYP2c9-sub | 0.144 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.478 |
CYP3a4-inh | 0.448 |
CYP3a4-sub | 0.608 |
CL | 15.805 |
T12 | 0.021 |
hERG | 0.005 |
Ames | 0.031 |
ROA | 0.101 |
SkinSen | 0.008 |
Carcinogencity | 0.025 |
EI | 0.04 |
Respiratory | 0.969 |
NR-Aromatase | 0.645 |
Antiviral | Yes |
Prediction | 0.603206 |