Chemoinformaics analysis of Kurchessine
Molecular Weight | 372.641 | nRot | 3 |
Heavy Atom Molecular Weight | 328.289 | nRig | 20 |
Exact Molecular Weight | 372.35 | nRing | 4 |
Solubility: LogS | -5.044 | nHRing | 0 |
Solubility: LogP | 5.407 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 73.2889 |
nHD | 0 | BPOL | 47.5611 |
QED | 0.608 |
Synth | 4.399 |
Natural Product Likeliness | 2.317 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.685 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.905 |
MDCK | 0.00000709 |
BBB | 0.339 |
PPB | 0.69031 |
VDSS | 2.562 |
FU | 0.362746 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.43 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.995 |
CYP2c9-inh | 0.055 |
CYP2c9-sub | 0.084 |
CYP2d6-inh | 0.916 |
CYP2d6-sub | 0.948 |
CYP3a4-inh | 0.043 |
CYP3a4-sub | 0.917 |
CL | 20.62 |
T12 | 0.022 |
hERG | 0.074 |
Ames | 0.019 |
ROA | 0.162 |
SkinSen | 0.021 |
Carcinogencity | 0.216 |
EI | 0.007 |
Respiratory | 0.981 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.683741 |