Chemoinformaics analysis of Cupreine
Molecular Weight | 310.397 | nRot | 3 |
Heavy Atom Molecular Weight | 288.221 | nRig | 21 |
Exact Molecular Weight | 310.168 | nRing | 5 |
Solubility: LogS | -3.21 | nHRing | 4 |
Solubility: LogP | 2.185 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 19 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 10 |
No. of Oxygen atom | 2 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 50.2034 |
nHD | 2 | BPOL | 24.9206 |
QED | 0.856 |
Synth | 4.639 |
Natural Product Likeliness | 1.179 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.024 |
Pgp-sub | 0.004 |
HIA | 0.042 |
CACO-2 | -4.626 |
MDCK | 0.0000107 |
BBB | 0.672 |
PPB | 0.699539 |
VDSS | 3.049 |
FU | 0.346413 |
CYP1A2-inh | 0.112 |
CYP1A2-sub | 0.905 |
CYP2c19-inh | 0.078 |
CYP2c19-sub | 0.803 |
CYP2c9-inh | 0.033 |
CYP2c9-sub | 0.454 |
CYP2d6-inh | 0.927 |
CYP2d6-sub | 0.926 |
CYP3a4-inh | 0.085 |
CYP3a4-sub | 0.549 |
CL | 4.79 |
T12 | 0.459 |
hERG | 0.385 |
Ames | 0.036 |
ROA | 0.295 |
SkinSen | 0.113 |
Carcinogencity | 0.262 |
EI | 0.014 |
Respiratory | 0.947 |
NR-Aromatase | 0.011 |
Antiviral | Yes |
Prediction | 0.717487 |