Chemoinformaics analysis of Kokzeylanonol
Molecular Weight | 472.71 | nRot | 1 |
Heavy Atom Molecular Weight | 424.326 | nRig | 28 |
Exact Molecular Weight | 472.355 | nRing | 5 |
Solubility: LogS | -4.336 | nHRing | 0 |
Solubility: LogP | 3.301 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 85.3141 |
nHD | 2 | BPOL | 49.8899 |
QED | 0.522 |
Synth | 5.314 |
Natural Product Likeliness | 3.183 |
NR-PPAR-gamma | 0.032 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.449 |
Pgp-sub | 0.001 |
HIA | 0.017 |
CACO-2 | -5.119 |
MDCK | 0.000012 |
BBB | 0.947 |
PPB | 0.823851 |
VDSS | 0.824 |
FU | 0.0765983 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.38 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.917 |
CYP2c9-inh | 0.123 |
CYP2c9-sub | 0.076 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.339 |
CYP3a4-inh | 0.829 |
CYP3a4-sub | 0.38 |
CL | 6.607 |
T12 | 0.762 |
hERG | 0.045 |
Ames | 0.021 |
ROA | 0.53 |
SkinSen | 0.104 |
Carcinogencity | 0.071 |
EI | 0.018 |
Respiratory | 0.965 |
NR-Aromatase | 0.79 |
Antiviral | No |
Prediction | 0.623286 |