Chemoinformaics analysis of Ulexone D
Molecular Weight | 418.445 | nRot | 2 |
Heavy Atom Molecular Weight | 396.269 | nRig | 28 |
Exact Molecular Weight | 418.142 | nRing | 5 |
Solubility: LogS | -3.076 | nHRing | 3 |
Solubility: LogP | 4.695 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | 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 | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 61.2314 |
nHD | 2 | BPOL | 28.1466 |
QED | 0.637 |
Synth | 3.837 |
Natural Product Likeliness | 2.626 |
NR-PPAR-gamma | 0.978 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.995 |
Pgp-sub | 0.001 |
HIA | 0.04 |
CACO-2 | -4.823 |
MDCK | 0.0000191 |
BBB | 0.014 |
PPB | 0.985321 |
VDSS | 0.469 |
FU | 0.0255448 |
CYP1A2-inh | 0.855 |
CYP1A2-sub | 0.312 |
CYP2c19-inh | 0.559 |
CYP2c19-sub | 0.071 |
CYP2c9-inh | 0.878 |
CYP2c9-sub | 0.67 |
CYP2d6-inh | 0.833 |
CYP2d6-sub | 0.154 |
CYP3a4-inh | 0.805 |
CYP3a4-sub | 0.24 |
CL | 4.608 |
T12 | 0.256 |
hERG | 0.283 |
Ames | 0.066 |
ROA | 0.849 |
SkinSen | 0.399 |
Carcinogencity | 0.927 |
EI | 0.011 |
Respiratory | 0.906 |
NR-Aromatase | 0.919 |
Antiviral | Yes |
Prediction | 0.785105 |