Chemoinformaics analysis of HALLACTONE B
Molecular Weight | 440.47 | nRot | 3 |
Heavy Atom Molecular Weight | 416.278 | nRig | 27 |
Exact Molecular Weight | 440.114 | nRing | 6 |
Solubility: LogS | -4.031 | nHRing | 4 |
Solubility: LogP | 0.734 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 20 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 59.521 |
nHD | 1 | BPOL | 39.413 |
QED | 0.456 |
Synth | 6.207 |
Natural Product Likeliness | 3.077 |
NR-PPAR-gamma | 0.958 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.992 |
Pgp-sub | 0.463 |
HIA | 0.195 |
CACO-2 | -5.435 |
MDCK | 0.0000149 |
BBB | 0.952 |
PPB | 0.308704 |
VDSS | 1.185 |
FU | 0.592617 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.987 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.771 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.025 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.061 |
CYP3a4-inh | 0.318 |
CYP3a4-sub | 0.917 |
CL | 1.746 |
T12 | 0.065 |
hERG | 0.022 |
Ames | 0.473 |
ROA | 0.889 |
SkinSen | 0.023 |
Carcinogencity | 0.179 |
EI | 0.02 |
Respiratory | 0.907 |
NR-Aromatase | 0.075 |
Antiviral | Yes |
Prediction | 0.714176 |