Chemoinformaics analysis of Assamicin
Molecular Weight | 1277.41 | nRot | 16 |
Heavy Atom Molecular Weight | 1180.64 | nRig | 54 |
Exact Molecular Weight | 1276.61 | nRing | 9 |
Solubility: LogS | -2.077 | nHRing | 4 |
Solubility: LogP | -0.426 | No. of Aliphatic Rings | 9 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 185 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 89 | No. of Aromatic Carbocycles | 0 |
nHetero | 28 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 96 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 61 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 28 | No. of Arom Bond | 0 |
nHA | 27 | APOL | 188.338 |
nHD | 15 | BPOL | 116.272 |
QED | 0.033 |
Synth | 7.469 |
Natural Product Likeliness | 2.32 |
NR-PPAR-gamma | 0.897 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.89 |
Pgp-sub | 0.436 |
HIA | 1 |
CACO-2 | -6.407 |
MDCK | 0.000918014 |
BBB | 0.103 |
PPB | 0.43407 |
VDSS | -0.176 |
FU | 0.15329 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.023 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.07 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.025 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.044 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.001 |
CL | 0.154 |
T12 | 0.028 |
hERG | 0.002 |
Ames | 0.047 |
ROA | 0.321 |
SkinSen | 0 |
Carcinogencity | 0.012 |
EI | 0.001 |
Respiratory | 0.021 |
NR-Aromatase | 0.745 |
Antiviral | Yes |
Prediction | 0.821921 |