Chemoinformaics analysis of NCNUKSMLRPTJBC-NXTBLZEOSA-
Molecular Weight | 438.429 | nRot | 4 |
Heavy Atom Molecular Weight | 412.221 | nRig | 22 |
Exact Molecular Weight | 438.153 | nRing | 4 |
Solubility: LogS | -2.583 | nHRing | 2 |
Solubility: LogP | -0.731 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 21 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 60.4266 |
nHD | 5 | BPOL | 33.0274 |
QED | 0.364 |
Synth | 4.844 |
Natural Product Likeliness | 1.837 |
NR-PPAR-gamma | 0.286 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.997 |
HIA | 0.884 |
CACO-2 | -5.962 |
MDCK | 0.000049 |
BBB | 0.269 |
PPB | 0.792817 |
VDSS | 1.122 |
FU | 0.182975 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.068 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.662 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.471 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.14 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.03 |
CL | 1.384 |
T12 | 0.303 |
hERG | 0.005 |
Ames | 0.68 |
ROA | 0.427 |
SkinSen | 0.063 |
Carcinogencity | 0.188 |
EI | 0.007 |
Respiratory | 0.035 |
NR-Aromatase | 0.929 |
Antiviral | Yes |
Prediction | 0.757909 |