Chemoinformaics analysis of Kurchamine
Molecular Weight | 330.56 | nRot | 2 |
Heavy Atom Molecular Weight | 292.256 | nRig | 20 |
Exact Molecular Weight | 330.303 | nRing | 4 |
Solubility: LogS | -4.309 | nHRing | 0 |
Solubility: LogP | 4.231 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | 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 | 64.2781 |
nHD | 2 | BPOL | 38.1219 |
QED | 0.732 |
Synth | 4.371 |
Natural Product Likeliness | 2.59 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.027 |
CACO-2 | -4.946 |
MDCK | 0.00000867 |
BBB | 0.518 |
PPB | 0.692414 |
VDSS | 0.663 |
FU | 0.219367 |
CYP1A2-inh | 0.068 |
CYP1A2-sub | 0.265 |
CYP2c19-inh | 0.049 |
CYP2c19-sub | 0.935 |
CYP2c9-inh | 0.081 |
CYP2c9-sub | 0.031 |
CYP2d6-inh | 0.915 |
CYP2d6-sub | 0.913 |
CYP3a4-inh | 0.263 |
CYP3a4-sub | 0.439 |
CL | 16.293 |
T12 | 0.034 |
hERG | 0.304 |
Ames | 0.015 |
ROA | 0.329 |
SkinSen | 0.079 |
Carcinogencity | 0.132 |
EI | 0.005 |
Respiratory | 0.975 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.652388 |