Chemoinformaics analysis of Erycristin
Molecular Weight | 406.522 | nRot | 5 |
Heavy Atom Molecular Weight | 376.282 | nRig | 22 |
Exact Molecular Weight | 406.214 | nRing | 4 |
Solubility: LogS | -2.779 | nHRing | 2 |
Solubility: LogP | 7.131 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 66.6318 |
nHD | 1 | BPOL | 35.3042 |
QED | 0.616 |
Synth | 3.843 |
Natural Product Likeliness | 2.324 |
NR-PPAR-gamma | 0.502 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.996 |
Pgp-sub | 0.014 |
HIA | 0.015 |
CACO-2 | -4.831 |
MDCK | 0.000018 |
BBB | 0.034 |
PPB | 0.905319 |
VDSS | 5.711 |
FU | 0.0962404 |
CYP1A2-inh | 0.235 |
CYP1A2-sub | 0.913 |
CYP2c19-inh | 0.949 |
CYP2c19-sub | 0.706 |
CYP2c9-inh | 0.92 |
CYP2c9-sub | 0.952 |
CYP2d6-inh | 0.578 |
CYP2d6-sub | 0.89 |
CYP3a4-inh | 0.582 |
CYP3a4-sub | 0.601 |
CL | 13.507 |
T12 | 0.051 |
hERG | 0.236 |
Ames | 0.243 |
ROA | 0.622 |
SkinSen | 0.858 |
Carcinogencity | 0.062 |
EI | 0.26 |
Respiratory | 0.605 |
NR-Aromatase | 0.872 |
Antiviral | Yes |
Prediction | 0.735428 |