Chemoinformaics analysis of 4-methoxylonchocarpin
Molecular Weight | 336.387 | nRot | 4 |
Heavy Atom Molecular Weight | 316.227 | nRig | 19 |
Exact Molecular Weight | 336.136 | nRing | 3 |
Solubility: LogS | -4.665 | nHRing | 1 |
Solubility: LogP | 5.017 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 51.6139 |
nHD | 1 | BPOL | 24.4041 |
QED | 0.66 |
Synth | 2.532 |
Natural Product Likeliness | 1.526 |
NR-PPAR-gamma | 0.977 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.778 |
MDCK | 0.0000174 |
BBB | 0.043 |
PPB | 1.02206 |
VDSS | 0.533 |
FU | 0.00705135 |
CYP1A2-inh | 0.956 |
CYP1A2-sub | 0.883 |
CYP2c19-inh | 0.936 |
CYP2c19-sub | 0.301 |
CYP2c9-inh | 0.915 |
CYP2c9-sub | 0.941 |
CYP2d6-inh | 0.912 |
CYP2d6-sub | 0.908 |
CYP3a4-inh | 0.82 |
CYP3a4-sub | 0.342 |
CL | 3.115 |
T12 | 0.198 |
hERG | 0.434 |
Ames | 0.673 |
ROA | 0.847 |
SkinSen | 0.901 |
Carcinogencity | 0.916 |
EI | 0.179 |
Respiratory | 0.873 |
NR-Aromatase | 0.835 |
Antiviral | Yes |
Prediction | 0.780075 |