Chemoinformaics analysis of KHELLINONE
Molecular Weight | 236.223 | nRot | 3 |
Heavy Atom Molecular Weight | 224.127 | nRig | 11 |
Exact Molecular Weight | 236.068 | nRing | 2 |
Solubility: LogS | -3.19 | nHRing | 1 |
Solubility: LogP | 2.368 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 9 |
No. of Oxygen atom | 5 | No. of Arom Bond | 10 |
nHA | 5 | APOL | 32.0515 |
nHD | 1 | BPOL | 18.1145 |
QED | 0.828 |
Synth | 2.547 |
Natural Product Likeliness | 1.511 |
NR-PPAR-gamma | 0.641 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.018 |
Pgp-sub | 0.001 |
HIA | 0.024 |
CACO-2 | -4.881 |
MDCK | 0.0000205 |
BBB | 0.111 |
PPB | 0.873346 |
VDSS | 0.885 |
FU | 0.129617 |
CYP1A2-inh | 0.946 |
CYP1A2-sub | 0.929 |
CYP2c19-inh | 0.453 |
CYP2c19-sub | 0.661 |
CYP2c9-inh | 0.502 |
CYP2c9-sub | 0.797 |
CYP2d6-inh | 0.501 |
CYP2d6-sub | 0.44 |
CYP3a4-inh | 0.535 |
CYP3a4-sub | 0.347 |
CL | 8.964 |
T12 | 0.748 |
hERG | 0.085 |
Ames | 0.071 |
ROA | 0.902 |
SkinSen | 0.59 |
Carcinogencity | 0.587 |
EI | 0.663 |
Respiratory | 0.507 |
NR-Aromatase | 0.303 |
Antiviral | Yes |
Prediction | 0.597434 |