Chemoinformaics analysis of Khusitoneol
Molecular Weight | 313.353 | nRot | 2 |
Heavy Atom Molecular Weight | 294.201 | nRig | 21 |
Exact Molecular Weight | 313.131 | nRing | 4 |
Solubility: LogS | -3.905 | nHRing | 1 |
Solubility: LogP | 1.584 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 47.0371 |
nHD | 2 | BPOL | 23.9709 |
QED | 0.908 |
Synth | 4.924 |
Natural Product Likeliness | 1.821 |
NR-PPAR-gamma | 0.498 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.929 |
Pgp-sub | 0.003 |
HIA | 0.007 |
CACO-2 | -5.034 |
MDCK | 0.0000287 |
BBB | 0.147 |
PPB | 0.894011 |
VDSS | 0.861 |
FU | 0.0797833 |
CYP1A2-inh | 0.073 |
CYP1A2-sub | 0.807 |
CYP2c19-inh | 0.393 |
CYP2c19-sub | 0.869 |
CYP2c9-inh | 0.174 |
CYP2c9-sub | 0.603 |
CYP2d6-inh | 0.301 |
CYP2d6-sub | 0.848 |
CYP3a4-inh | 0.49 |
CYP3a4-sub | 0.66 |
CL | 12.844 |
T12 | 0.574 |
hERG | 0.102 |
Ames | 0.025 |
ROA | 0.76 |
SkinSen | 0.472 |
Carcinogencity | 0.738 |
EI | 0.037 |
Respiratory | 0.911 |
NR-Aromatase | 0.767 |
Antiviral | Yes |
Prediction | 0.727079 |