Chemoinformaics analysis of LANTANILIC-ACID
Molecular Weight | 470.694 | nRot | 1 |
Heavy Atom Molecular Weight | 424.326 | nRig | 30 |
Exact Molecular Weight | 470.34 | nRing | 7 |
Solubility: LogS | -5.042 | nHRing | 2 |
Solubility: LogP | 5.525 | 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 | 0.434 |
Synth | 6.242 |
Natural Product Likeliness | 3.359 |
NR-PPAR-gamma | 0.691 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.016 |
CACO-2 | -5.326 |
MDCK | 0.0000244 |
BBB | 0.59 |
PPB | 0.992494 |
VDSS | 1.038 |
FU | 0.0220432 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.887 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.939 |
CYP2c9-inh | 0.151 |
CYP2c9-sub | 0.116 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.173 |
CYP3a4-inh | 0.346 |
CYP3a4-sub | 0.644 |
CL | 7.479 |
T12 | 0.014 |
hERG | 0.002 |
Ames | 0.021 |
ROA | 0.248 |
SkinSen | 0.008 |
Carcinogencity | 0.137 |
EI | 0.029 |
Respiratory | 0.97 |
NR-Aromatase | 0.907 |
Antiviral | Yes |
Prediction | 0.68371 |