Chemoinformaics analysis of Junosmarin
Molecular Weight | 346.379 | nRot | 3 |
Heavy Atom Molecular Weight | 324.203 | nRig | 18 |
Exact Molecular Weight | 346.142 | nRing | 3 |
Solubility: LogS | -3.774 | nHRing | 2 |
Solubility: LogP | 3.338 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
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 | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 6 | No. of Arom Bond | 11 |
nHA | 6 | APOL | 51.2114 |
nHD | 1 | BPOL | 29.0146 |
QED | 0.679 |
Synth | 3.573 |
Natural Product Likeliness | 2.122 |
NR-PPAR-gamma | 0.233 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.084 |
Pgp-sub | 0.009 |
HIA | 0.014 |
CACO-2 | -4.721 |
MDCK | 0.0000253 |
BBB | 0.206 |
PPB | 0.883827 |
VDSS | 0.755 |
FU | 0.101218 |
CYP1A2-inh | 0.138 |
CYP1A2-sub | 0.396 |
CYP2c19-inh | 0.37 |
CYP2c19-sub | 0.488 |
CYP2c9-inh | 0.555 |
CYP2c9-sub | 0.904 |
CYP2d6-inh | 0.078 |
CYP2d6-sub | 0.153 |
CYP3a4-inh | 0.093 |
CYP3a4-sub | 0.355 |
CL | 9.327 |
T12 | 0.603 |
hERG | 0.008 |
Ames | 0.076 |
ROA | 0.37 |
SkinSen | 0.069 |
Carcinogencity | 0.905 |
EI | 0.01 |
Respiratory | 0.029 |
NR-Aromatase | 0.859 |
Antiviral | Yes |
Prediction | 0.706292 |