Chemoinformaics analysis of Lophanthoidin B
Molecular Weight | 448.512 | nRot | 4 |
Heavy Atom Molecular Weight | 416.256 | nRig | 19 |
Exact Molecular Weight | 448.21 | nRing | 3 |
Solubility: LogS | -3.404 | nHRing | 0 |
Solubility: LogP | 3.364 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 32 | 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 | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 67.8334 |
nHD | 2 | BPOL | 39.0466 |
QED | 0.361 |
Synth | 4.656 |
Natural Product Likeliness | 1.883 |
NR-PPAR-gamma | 0.539 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.053 |
Pgp-sub | 0.064 |
HIA | 0.195 |
CACO-2 | -4.816 |
MDCK | 0.0000207 |
BBB | 0.31 |
PPB | 0.914633 |
VDSS | 1.635 |
FU | 0.124154 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.123 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.583 |
CYP2c9-inh | 0.339 |
CYP2c9-sub | 0.961 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.148 |
CYP3a4-inh | 0.199 |
CYP3a4-sub | 0.431 |
CL | 1.232 |
T12 | 0.258 |
hERG | 0.011 |
Ames | 0.066 |
ROA | 0.937 |
SkinSen | 0.766 |
Carcinogencity | 0.024 |
EI | 0.873 |
Respiratory | 0.918 |
NR-Aromatase | 0.898 |
Antiviral | Yes |
Prediction | 0.804721 |