Chemoinformaics analysis of JUNCUSOL
Molecular Weight | 266.34 | nRot | 1 |
Heavy Atom Molecular Weight | 248.196 | nRig | 17 |
Exact Molecular Weight | 266.131 | nRing | 3 |
Solubility: LogS | -4.756 | nHRing | 0 |
Solubility: LogP | 4.83 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 43.6663 |
nHD | 2 | BPOL | 18.0577 |
QED | 0.815 |
Synth | 2.932 |
Natural Product Likeliness | 1.846 |
NR-PPAR-gamma | 0.937 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.682 |
Pgp-sub | 0.003 |
HIA | 0.004 |
CACO-2 | -4.989 |
MDCK | 0.0000224 |
BBB | 0.682 |
PPB | 0.983373 |
VDSS | 0.627 |
FU | 0.0148008 |
CYP1A2-inh | 0.944 |
CYP1A2-sub | 0.906 |
CYP2c19-inh | 0.257 |
CYP2c19-sub | 0.111 |
CYP2c9-inh | 0.256 |
CYP2c9-sub | 0.901 |
CYP2d6-inh | 0.749 |
CYP2d6-sub | 0.927 |
CYP3a4-inh | 0.293 |
CYP3a4-sub | 0.267 |
CL | 8.42 |
T12 | 0.434 |
hERG | 0.06 |
Ames | 0.747 |
ROA | 0.227 |
SkinSen | 0.815 |
Carcinogencity | 0.335 |
EI | 0.969 |
Respiratory | 0.453 |
NR-Aromatase | 0.873 |
Antiviral | Yes |
Prediction | 0.737585 |