Chemoinformaics analysis of Erythro-9,10-Dibromopentacosane
Molecular Weight | 510.483 | nRot | 22 |
Heavy Atom Molecular Weight | 460.083 | nRig | 0 |
Exact Molecular Weight | 508.228 | nRing | 0 |
Solubility: LogS | -7.887 | nHRing | 0 |
Solubility: LogP | 11.623 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 81.1897 |
nHD | 0 | BPOL | 52.9203 |
QED | 0.1 |
Synth | 2.727 |
Natural Product Likeliness | 0.252 |
NR-PPAR-gamma | 0.035 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -5.087 |
MDCK | 0.00000393 |
BBB | 0.009 |
PPB | 1.01829 |
VDSS | 4.264 |
FU | 0.0125756 |
CYP1A2-inh | 0.105 |
CYP1A2-sub | 0.165 |
CYP2c19-inh | 0.371 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.498 |
CYP2c9-sub | 0.975 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.027 |
CYP3a4-inh | 0.237 |
CYP3a4-sub | 0.107 |
CL | 3.613 |
T12 | 0.009 |
hERG | 0.342 |
Ames | 0.044 |
ROA | 0.099 |
SkinSen | 0.969 |
Carcinogencity | 0.04 |
EI | 0.938 |
Respiratory | 0.481 |
NR-Aromatase | 0.505 |
Antiviral | Yes |
Prediction | 0.550202 |