Chemoinformaics analysis of Flaccidine
Molecular Weight | 442.42 | nRot | 6 |
Heavy Atom Molecular Weight | 420.244 | nRig | 20 |
Exact Molecular Weight | 442.126 | nRing | 3 |
Solubility: LogS | -4.183 | nHRing | 1 |
Solubility: LogP | 3.283 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 9 | No. of Arom Bond | 17 |
nHA | 9 | APOL | 60.2974 |
nHD | 2 | BPOL | 32.4866 |
QED | 0.433 |
Synth | 2.843 |
Natural Product Likeliness | 1.641 |
NR-PPAR-gamma | 0.919 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.001 |
HIA | 0.068 |
CACO-2 | -4.806 |
MDCK | 0.0000244 |
BBB | 0.006 |
PPB | 0.845504 |
VDSS | 0.916 |
FU | 0.169427 |
CYP1A2-inh | 0.706 |
CYP1A2-sub | 0.952 |
CYP2c19-inh | 0.816 |
CYP2c19-sub | 0.102 |
CYP2c9-inh | 0.867 |
CYP2c9-sub | 0.872 |
CYP2d6-inh | 0.301 |
CYP2d6-sub | 0.33 |
CYP3a4-inh | 0.579 |
CYP3a4-sub | 0.321 |
CL | 5.626 |
T12 | 0.857 |
hERG | 0.002 |
Ames | 0.407 |
ROA | 0.65 |
SkinSen | 0.444 |
Carcinogencity | 0.043 |
EI | 0.605 |
Respiratory | 0.417 |
NR-Aromatase | 0.842 |
Antiviral | Yes |
Prediction | 0.743072 |