Chemoinformaics analysis of Elongatin
Molecular Weight | 396.395 | nRot | 3 |
Heavy Atom Molecular Weight | 376.235 | nRig | 23 |
Exact Molecular Weight | 396.121 | nRing | 4 |
Solubility: LogS | -3.434 | nHRing | 2 |
Solubility: LogP | 4.242 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 55.6899 |
nHD | 2 | BPOL | 27.8761 |
QED | 0.688 |
Synth | 2.995 |
Natural Product Likeliness | 2.237 |
NR-PPAR-gamma | 0.975 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.444 |
Pgp-sub | 0.002 |
HIA | 0.029 |
CACO-2 | -4.796 |
MDCK | 0.0000196 |
BBB | 0.004 |
PPB | 0.956257 |
VDSS | 0.448 |
FU | 0.0727507 |
CYP1A2-inh | 0.559 |
CYP1A2-sub | 0.926 |
CYP2c19-inh | 0.633 |
CYP2c19-sub | 0.094 |
CYP2c9-inh | 0.865 |
CYP2c9-sub | 0.865 |
CYP2d6-inh | 0.817 |
CYP2d6-sub | 0.807 |
CYP3a4-inh | 0.596 |
CYP3a4-sub | 0.225 |
CL | 2.765 |
T12 | 0.466 |
hERG | 0.02 |
Ames | 0.05 |
ROA | 0.568 |
SkinSen | 0.542 |
Carcinogencity | 0.539 |
EI | 0.181 |
Respiratory | 0.709 |
NR-Aromatase | 0.861 |
Antiviral | Yes |
Prediction | 0.683651 |