Chemoinformaics analysis of Flemichin D
Molecular Weight | 422.477 | nRot | 3 |
Heavy Atom Molecular Weight | 396.269 | nRig | 8 |
Exact Molecular Weight | 422.173 | nRing | 4 |
Solubility: LogS | -2.569 | nHRing | 2 |
Solubility: LogP | 2.803 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 63.8986 |
nHD | 3 | BPOL | 30.4234 |
QED | 0.521 |
Synth | 1.749 |
Natural Product Likeliness | 0.241 |
NR-PPAR-gamma | 0.247 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.004 |
HIA | 0.003 |
CACO-2 | -4.301 |
MDCK | 0.0000418 |
BBB | 0.944 |
PPB | 0.882353 |
VDSS | 1.425 |
FU | 0.112112 |
CYP1A2-inh | 0.967 |
CYP1A2-sub | 0.551 |
CYP2c19-inh | 0.936 |
CYP2c19-sub | 0.436 |
CYP2c9-inh | 0.563 |
CYP2c9-sub | 0.319 |
CYP2d6-inh | 0.088 |
CYP2d6-sub | 0.357 |
CYP3a4-inh | 0.038 |
CYP3a4-sub | 0.393 |
CL | 11.915 |
T12 | 0.864 |
hERG | 0.029 |
Ames | 0.13 |
ROA | 0.05 |
SkinSen | 0.946 |
Carcinogencity | 0.177 |
EI | 0.987 |
Respiratory | 0.584 |
NR-Aromatase | 0.021 |
Antiviral | Yes |
Prediction | 0.803087 |