Chemoinformaics analysis of Lophanthoidin F
Molecular Weight | 434.529 | nRot | 5 |
Heavy Atom Molecular Weight | 400.257 | nRig | 18 |
Exact Molecular Weight | 434.23 | nRing | 3 |
Solubility: LogS | -3.458 | nHRing | 0 |
Solubility: LogP | 3.82 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 68.365 |
nHD | 2 | BPOL | 40.185 |
QED | 0.361 |
Synth | 4.699 |
Natural Product Likeliness | 1.734 |
NR-PPAR-gamma | 0.92 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.395 |
Pgp-sub | 0.017 |
HIA | 0.083 |
CACO-2 | -4.728 |
MDCK | 0.0000189 |
BBB | 0.361 |
PPB | 0.945017 |
VDSS | 2.657 |
FU | 0.0498014 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.51 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.747 |
CYP2c9-inh | 0.235 |
CYP2c9-sub | 0.871 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.165 |
CYP3a4-inh | 0.143 |
CYP3a4-sub | 0.322 |
CL | 1.8 |
T12 | 0.134 |
hERG | 0.016 |
Ames | 0.081 |
ROA | 0.778 |
SkinSen | 0.907 |
Carcinogencity | 0.019 |
EI | 0.884 |
Respiratory | 0.929 |
NR-Aromatase | 0.952 |
Antiviral | Yes |
Prediction | 0.840574 |