Chemoinformaics analysis of Ellipticine
Molecular Weight | 246.313 | nRot | 0 |
Heavy Atom Molecular Weight | 232.201 | nRig | 20 |
Exact Molecular Weight | 246.116 | nRing | 4 |
Solubility: LogS | -4.172 | nHRing | 2 |
Solubility: LogP | 4.708 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 17 |
No. of Oxygen atom | 0 | No. of Arom Bond | 20 |
nHA | 1 | APOL | 39.9251 |
nHD | 1 | BPOL | 15.7549 |
QED | 0.486 |
Synth | 2.643 |
Natural Product Likeliness | -0.151 |
NR-PPAR-gamma | 0.94 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.061 |
Pgp-sub | 0.536 |
HIA | 0.006 |
CACO-2 | -4.844 |
MDCK | 0.000011 |
BBB | 0.766 |
PPB | 0.972869 |
VDSS | 1.235 |
FU | 0.0154558 |
CYP1A2-inh | 0.986 |
CYP1A2-sub | 0.292 |
CYP2c19-inh | 0.969 |
CYP2c19-sub | 0.238 |
CYP2c9-inh | 0.824 |
CYP2c9-sub | 0.871 |
CYP2d6-inh | 0.78 |
CYP2d6-sub | 0.374 |
CYP3a4-inh | 0.889 |
CYP3a4-sub | 0.215 |
CL | 7.423 |
T12 | 0.275 |
hERG | 0.176 |
Ames | 0.927 |
ROA | 0.204 |
SkinSen | 0.946 |
Carcinogencity | 0.073 |
EI | 0.988 |
Respiratory | 0.944 |
NR-Aromatase | 0.964 |
Antiviral | No |
Prediction | 0.595273 |