Chemoinformaics analysis of Kurchiphylline
Molecular Weight | 359.554 | nRot | 2 |
Heavy Atom Molecular Weight | 322.258 | nRig | 21 |
Exact Molecular Weight | 359.282 | nRing | 4 |
Solubility: LogS | -3.972 | nHRing | 0 |
Solubility: LogP | 3.912 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 37 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 65.7853 |
nHD | 1 | BPOL | 39.6967 |
QED | 0.756 |
Synth | 4.786 |
Natural Product Likeliness | 2.652 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.01 |
Pgp-sub | 0.002 |
HIA | 0.012 |
CACO-2 | -4.744 |
MDCK | 0.0000104 |
BBB | 0.96 |
PPB | 0.519775 |
VDSS | 1.966 |
FU | 0.446781 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.345 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.977 |
CYP2c9-inh | 0.102 |
CYP2c9-sub | 0.177 |
CYP2d6-inh | 0.772 |
CYP2d6-sub | 0.897 |
CYP3a4-inh | 0.097 |
CYP3a4-sub | 0.756 |
CL | 21.903 |
T12 | 0.086 |
hERG | 0.016 |
Ames | 0.01 |
ROA | 0.17 |
SkinSen | 0.014 |
Carcinogencity | 0.47 |
EI | 0.007 |
Respiratory | 0.946 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.595654 |