Chemoinformaics analysis of Kurcholessine
Molecular Weight | 404.639 | nRot | 1 |
Heavy Atom Molecular Weight | 360.287 | nRig | 24 |
Exact Molecular Weight | 404.34 | nRing | 5 |
Solubility: LogS | -3.008 | nHRing | 1 |
Solubility: LogP | 2.377 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 25 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 74.8929 |
nHD | 2 | BPOL | 47.5611 |
QED | 0.704 |
Synth | 5.514 |
Natural Product Likeliness | 2.35 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.009 |
HIA | 0.263 |
CACO-2 | -5.238 |
MDCK | 0.00000436 |
BBB | 0.371 |
PPB | 0.352922 |
VDSS | 1.505 |
FU | 0.586322 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.132 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.989 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.062 |
CYP2d6-inh | 0.17 |
CYP2d6-sub | 0.922 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.913 |
CL | 21.272 |
T12 | 0.045 |
hERG | 0.027 |
Ames | 0.026 |
ROA | 0.11 |
SkinSen | 0.057 |
Carcinogencity | 0.063 |
EI | 0.007 |
Respiratory | 0.98 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.593722 |