Chemoinformaics analysis of Kokzeylanol
Molecular Weight | 458.727 | nRot | 1 |
Heavy Atom Molecular Weight | 408.327 | nRig | 27 |
Exact Molecular Weight | 458.376 | nRing | 5 |
Solubility: LogS | -4.711 | nHRing | 0 |
Solubility: LogP | 4.388 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 50 | 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 | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 85.8456 |
nHD | 2 | BPOL | 51.0284 |
QED | 0.478 |
Synth | 5.176 |
Natural Product Likeliness | 3.199 |
NR-PPAR-gamma | 0.082 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.042 |
Pgp-sub | 0 |
HIA | 0.013 |
CACO-2 | -4.95 |
MDCK | 0.00000887 |
BBB | 0.707 |
PPB | 0.964241 |
VDSS | 1.25 |
FU | 0.0208745 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.261 |
CYP2c19-inh | 0.04 |
CYP2c19-sub | 0.911 |
CYP2c9-inh | 0.161 |
CYP2c9-sub | 0.191 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.731 |
CYP3a4-inh | 0.646 |
CYP3a4-sub | 0.281 |
CL | 6.486 |
T12 | 0.414 |
hERG | 0.165 |
Ames | 0.011 |
ROA | 0.18 |
SkinSen | 0.686 |
Carcinogencity | 0.025 |
EI | 0.117 |
Respiratory | 0.965 |
NR-Aromatase | 0.585 |
Antiviral | No |
Prediction | 0.699676 |