Chemoinformaics analysis of Junicedranol
Molecular Weight | 222.372 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 13 |
Exact Molecular Weight | 222.198 | nRing | 3 |
Solubility: LogS | -4.412 | nHRing | 0 |
Solubility: LogP | 3.333 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 43.1886 |
nHD | 1 | BPOL | 26.0834 |
QED | 0.662 |
Synth | 5.185 |
Natural Product Likeliness | 2.46 |
NR-PPAR-gamma | 0.206 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.582 |
MDCK | 0.0000136 |
BBB | 0.267 |
PPB | 0.942189 |
VDSS | 1.33 |
FU | 0.128711 |
CYP1A2-inh | 0.114 |
CYP1A2-sub | 0.806 |
CYP2c19-inh | 0.379 |
CYP2c19-sub | 0.943 |
CYP2c9-inh | 0.329 |
CYP2c9-sub | 0.732 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.494 |
CYP3a4-inh | 0.153 |
CYP3a4-sub | 0.327 |
CL | 6.325 |
T12 | 0.18 |
hERG | 0.071 |
Ames | 0.069 |
ROA | 0.507 |
SkinSen | 0.874 |
Carcinogencity | 0.131 |
EI | 0.921 |
Respiratory | 0.951 |
NR-Aromatase | 0.158 |
Antiviral | Yes |
Prediction | 0.849706 |