Chemoinformaics analysis of KHELLOL
Molecular Weight | 246.218 | nRot | 2 |
Heavy Atom Molecular Weight | 236.138 | nRig | 16 |
Exact Molecular Weight | 246.053 | nRing | 3 |
Solubility: LogS | -2.911 | nHRing | 2 |
Solubility: LogP | 1.717 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 13 |
No. of Oxygen atom | 5 | No. of Arom Bond | 15 |
nHA | 5 | APOL | 32.3879 |
nHD | 1 | BPOL | 16.1081 |
QED | 0.749 |
Synth | 2.678 |
Natural Product Likeliness | 1.603 |
NR-PPAR-gamma | 0.546 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.978 |
HIA | 0.018 |
CACO-2 | -4.872 |
MDCK | 0.0000173 |
BBB | 0.08 |
PPB | 0.778463 |
VDSS | 0.963 |
FU | 0.221704 |
CYP1A2-inh | 0.974 |
CYP1A2-sub | 0.909 |
CYP2c19-inh | 0.309 |
CYP2c19-sub | 0.312 |
CYP2c9-inh | 0.233 |
CYP2c9-sub | 0.846 |
CYP2d6-inh | 0.15 |
CYP2d6-sub | 0.819 |
CYP3a4-inh | 0.209 |
CYP3a4-sub | 0.333 |
CL | 6.834 |
T12 | 0.763 |
hERG | 0.066 |
Ames | 0.312 |
ROA | 0.166 |
SkinSen | 0.421 |
Carcinogencity | 0.558 |
EI | 0.282 |
Respiratory | 0.337 |
NR-Aromatase | 0.735 |
Antiviral | Yes |
Prediction | 0.665966 |