Chemoinformaics analysis of Khusinol acetate
Molecular Weight | 180.247 | nRot | 2 |
Heavy Atom Molecular Weight | 164.119 | nRig | 9 |
Exact Molecular Weight | 180.115 | nRing | 3 |
Solubility: LogS | -3.579 | nHRing | 0 |
Solubility: LogP | 3.356 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 30.6427 |
nHD | 0 | BPOL | 18.6553 |
QED | 0.481 |
Synth | 5.011 |
Natural Product Likeliness | 2.726 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.005 |
HIA | 0.011 |
CACO-2 | -4.417 |
MDCK | 0.0000422 |
BBB | 0.994 |
PPB | 0.572266 |
VDSS | 1.458 |
FU | 0.388263 |
CYP1A2-inh | 0.281 |
CYP1A2-sub | 0.183 |
CYP2c19-inh | 0.185 |
CYP2c19-sub | 0.73 |
CYP2c9-inh | 0.183 |
CYP2c9-sub | 0.412 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.539 |
CYP3a4-inh | 0.123 |
CYP3a4-sub | 0.283 |
CL | 11.58 |
T12 | 0.132 |
hERG | 0.008 |
Ames | 0.005 |
ROA | 0.538 |
SkinSen | 0.087 |
Carcinogencity | 0.218 |
EI | 0.047 |
Respiratory | 0.948 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.760475 |