Chemoinformaics analysis of Dihydroselenedin
Molecular Weight | 330.38 | nRot | 3 |
Heavy Atom Molecular Weight | 308.204 | nRig | 18 |
Exact Molecular Weight | 330.147 | nRing | 3 |
Solubility: LogS | -3.337 | nHRing | 2 |
Solubility: LogP | 4.022 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 5 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 50.4094 |
nHD | 0 | BPOL | 29.0146 |
QED | 0.637 |
Synth | 3.573 |
Natural Product Likeliness | 2.158 |
NR-PPAR-gamma | 0.868 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.962 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.704 |
MDCK | 0.0000204 |
BBB | 0.083 |
PPB | 0.952194 |
VDSS | 0.885 |
FU | 0.0508213 |
CYP1A2-inh | 0.823 |
CYP1A2-sub | 0.837 |
CYP2c19-inh | 0.613 |
CYP2c19-sub | 0.348 |
CYP2c9-inh | 0.671 |
CYP2c9-sub | 0.662 |
CYP2d6-inh | 0.249 |
CYP2d6-sub | 0.316 |
CYP3a4-inh | 0.475 |
CYP3a4-sub | 0.481 |
CL | 9.017 |
T12 | 0.29 |
hERG | 0.014 |
Ames | 0.049 |
ROA | 0.149 |
SkinSen | 0.092 |
Carcinogencity | 0.877 |
EI | 0.013 |
Respiratory | 0.617 |
NR-Aromatase | 0.867 |
Antiviral | Yes |
Prediction | 0.686368 |