Chemoinformaics analysis of 13-Cis-cinnamoyloxylupanine
Molecular Weight | 394.515 | nRot | 3 |
Heavy Atom Molecular Weight | 364.275 | nRig | 29 |
Exact Molecular Weight | 394.226 | nRing | 5 |
Solubility: LogS | -3.145 | nHRing | 4 |
Solubility: LogP | 3.205 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 24 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 64.6898 |
nHD | 0 | BPOL | 36.9882 |
QED | 0.584 |
Synth | 4.583 |
Natural Product Likeliness | 0.969 |
NR-PPAR-gamma | 0.027 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.07 |
Pgp-sub | 0.012 |
HIA | 0.039 |
CACO-2 | -4.756 |
MDCK | 0.0000591 |
BBB | 0.867 |
PPB | 0.774787 |
VDSS | 3.692 |
FU | 0.174143 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.078 |
CYP2c19-inh | 0.058 |
CYP2c19-sub | 0.639 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.027 |
CYP2d6-inh | 0.949 |
CYP2d6-sub | 0.177 |
CYP3a4-inh | 0.693 |
CYP3a4-sub | 0.665 |
CL | 11.535 |
T12 | 0.444 |
hERG | 0.219 |
Ames | 0.007 |
ROA | 0.015 |
SkinSen | 0.941 |
Carcinogencity | 0.317 |
EI | 0.025 |
Respiratory | 0.306 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.723198 |