Chemoinformaics analysis of OROSELONE
Molecular Weight | 226.231 | nRot | 1 |
Heavy Atom Molecular Weight | 216.151 | nRig | 17 |
Exact Molecular Weight | 226.063 | nRing | 3 |
Solubility: LogS | -5.311 | nHRing | 2 |
Solubility: LogP | 3.448 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 13 |
No. of Oxygen atom | 3 | No. of Arom Bond | 15 |
nHA | 3 | APOL | 32.4539 |
nHD | 0 | BPOL | 14.3721 |
QED | 0.596 |
Synth | 2.737 |
Natural Product Likeliness | 1.277 |
NR-PPAR-gamma | 0.266 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.752 |
Pgp-sub | 0.363 |
HIA | 0.007 |
CACO-2 | -4.77 |
MDCK | 0.0000136 |
BBB | 0.006 |
PPB | 0.848001 |
VDSS | 1.116 |
FU | 0.118057 |
CYP1A2-inh | 0.989 |
CYP1A2-sub | 0.631 |
CYP2c19-inh | 0.484 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.377 |
CYP2c9-sub | 0.776 |
CYP2d6-inh | 0.78 |
CYP2d6-sub | 0.849 |
CYP3a4-inh | 0.734 |
CYP3a4-sub | 0.175 |
CL | 9.233 |
T12 | 0.404 |
hERG | 0.019 |
Ames | 0.187 |
ROA | 0.343 |
SkinSen | 0.237 |
Carcinogencity | 0.898 |
EI | 0.502 |
Respiratory | 0.579 |
NR-Aromatase | 0.81 |
Antiviral | Yes |
Prediction | 0.664399 |