Chemoinformaics analysis of Atalanine
Molecular Weight | 610.619 | nRot | 4 |
Heavy Atom Molecular Weight | 580.379 | nRig | 38 |
Exact Molecular Weight | 610.195 | nRing | 7 |
Solubility: LogS | -5.821 | nHRing | 3 |
Solubility: LogP | 5.464 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 4 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 34 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 28 |
No. of Oxygen atom | 9 | No. of Arom Bond | 32 |
nHA | 11 | APOL | 86.2018 |
nHD | 4 | BPOL | 40.4602 |
QED | 0.201 |
Synth | 4.207 |
Natural Product Likeliness | 1.244 |
NR-PPAR-gamma | 0.925 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.161 |
Pgp-sub | 0.868 |
HIA | 0.883 |
CACO-2 | -5.745 |
MDCK | 0.0000212 |
BBB | 0.001 |
PPB | 0.879101 |
VDSS | 0.387 |
FU | 0.0527978 |
CYP1A2-inh | 0.318 |
CYP1A2-sub | 0.873 |
CYP2c19-inh | 0.432 |
CYP2c19-sub | 0.138 |
CYP2c9-inh | 0.752 |
CYP2c9-sub | 0.923 |
CYP2d6-inh | 0.189 |
CYP2d6-sub | 0.267 |
CYP3a4-inh | 0.13 |
CYP3a4-sub | 0.12 |
CL | 1.211 |
T12 | 0.115 |
hERG | 0.025 |
Ames | 0.587 |
ROA | 0.663 |
SkinSen | 0.688 |
Carcinogencity | 0.932 |
EI | 0.888 |
Respiratory | 0.087 |
NR-Aromatase | 0.859 |
Antiviral | Yes |
Prediction | 0.957236 |