Chemoinformaics analysis of Kadzusapogenol A
Molecular Weight | 490.725 | nRot | 2 |
Heavy Atom Molecular Weight | 440.325 | nRig | 26 |
Exact Molecular Weight | 490.366 | nRing | 5 |
Solubility: LogS | -4.008 | nHRing | 0 |
Solubility: LogP | 3.368 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 87.4497 |
nHD | 5 | BPOL | 50.1604 |
QED | 0.376 |
Synth | 5.22 |
Natural Product Likeliness | 3.003 |
NR-PPAR-gamma | 0.047 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.541 |
Pgp-sub | 0.008 |
HIA | 0.009 |
CACO-2 | -5.103 |
MDCK | 0.0000107 |
BBB | 0.414 |
PPB | 0.896716 |
VDSS | 0.724 |
FU | 0.0525508 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.195 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.847 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.025 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.066 |
CYP3a4-inh | 0.708 |
CYP3a4-sub | 0.353 |
CL | 4.083 |
T12 | 0.607 |
hERG | 0.075 |
Ames | 0.009 |
ROA | 0.788 |
SkinSen | 0.421 |
Carcinogencity | 0.139 |
EI | 0.017 |
Respiratory | 0.983 |
NR-Aromatase | 0.756 |
Antiviral | Yes |
Prediction | 0.567749 |