Chemoinformaics analysis of CELTISINE
Molecular Weight | 313.353 | nRot | 1 |
Heavy Atom Molecular Weight | 294.201 | nRig | 21 |
Exact Molecular Weight | 313.131 | nRing | 4 |
Solubility: LogS | -2.013 | nHRing | 2 |
Solubility: LogP | 2.257 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 47.0371 |
nHD | 2 | BPOL | 24.2429 |
QED | 0.847 |
Synth | 3.154 |
Natural Product Likeliness | 1.647 |
NR-PPAR-gamma | 0.018 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.287 |
HIA | 0.008 |
CACO-2 | -4.834 |
MDCK | 0.0000185 |
BBB | 0.702 |
PPB | 0.661069 |
VDSS | 1.383 |
FU | 0.207549 |
CYP1A2-inh | 0.793 |
CYP1A2-sub | 0.937 |
CYP2c19-inh | 0.08 |
CYP2c19-sub | 0.696 |
CYP2c9-inh | 0.034 |
CYP2c9-sub | 0.607 |
CYP2d6-inh | 0.276 |
CYP2d6-sub | 0.919 |
CYP3a4-inh | 0.024 |
CYP3a4-sub | 0.887 |
CL | 14.094 |
T12 | 0.793 |
hERG | 0.513 |
Ames | 0.31 |
ROA | 0.873 |
SkinSen | 0.936 |
Carcinogencity | 0.246 |
EI | 0.016 |
Respiratory | 0.859 |
NR-Aromatase | 0.045 |
Antiviral | Yes |
Prediction | 0.796623 |