Chemoinformaics analysis of Ergotamine
Molecular Weight | 581.673 | nRot | 4 |
Heavy Atom Molecular Weight | 546.393 | nRig | 12 |
Exact Molecular Weight | 581.264 | nRing | 8 |
Solubility: LogS | -0.025 | nHRing | 5 |
Solubility: LogP | -2.896 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 35 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 33 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 5 | No. of Arom Atom | 15 |
No. of Oxygen atom | 5 | No. of Arom Bond | 16 |
nHA | 6 | APOL | 87.9578 |
nHD | 3 | BPOL | 45.7222 |
QED | 0.297 |
Synth | 4.421 |
Natural Product Likeliness | 2.273 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.809 |
HIA | 0.965 |
CACO-2 | -5.703 |
MDCK | 0.000352961 |
BBB | 0.487 |
PPB | 0.128157 |
VDSS | 0.316 |
FU | 0.734007 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.033 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.069 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.132 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.119 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.004 |
CL | 1.225 |
T12 | 0.588 |
hERG | 0.049 |
Ames | 0.325 |
ROA | 0.24 |
SkinSen | 0.027 |
Carcinogencity | 0.024 |
EI | 0.018 |
Respiratory | 0.024 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.880951 |