Chemoinformaics analysis of LANTANIC-ACID
Molecular Weight | 470.694 | nRot | 1 |
Heavy Atom Molecular Weight | 424.326 | nRig | 30 |
Exact Molecular Weight | 470.34 | nRing | 7 |
Solubility: LogS | -4.866 | nHRing | 2 |
Solubility: LogP | 5.939 | No. of Aliphatic Rings | 7 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 30 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 83.9805 |
nHD | 2 | BPOL | 48.7515 |
QED | 0.425 |
Synth | 6.109 |
Natural Product Likeliness | 3.443 |
NR-PPAR-gamma | 0.866 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.05 |
CACO-2 | -5.338 |
MDCK | 0.0000163 |
BBB | 0.571 |
PPB | 0.990632 |
VDSS | 1.047 |
FU | 0.0339902 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.805 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.925 |
CYP2c9-inh | 0.168 |
CYP2c9-sub | 0.265 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.337 |
CYP3a4-inh | 0.283 |
CYP3a4-sub | 0.414 |
CL | 4.316 |
T12 | 0.017 |
hERG | 0.003 |
Ames | 0.034 |
ROA | 0.113 |
SkinSen | 0.007 |
Carcinogencity | 0.161 |
EI | 0.047 |
Respiratory | 0.974 |
NR-Aromatase | 0.78 |
Antiviral | Yes |
Prediction | 0.51371 |