Chemoinformaics analysis of Yerrinquinone
Molecular Weight | 292.243 | nRot | 3 |
Heavy Atom Molecular Weight | 280.147 | nRig | 14 |
Exact Molecular Weight | 292.058 | nRing | 2 |
Solubility: LogS | -3.691 | nHRing | 0 |
Solubility: LogP | 1.848 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 36.9955 |
nHD | 1 | BPOL | 19.8505 |
QED | 0.832 |
Synth | 2.589 |
Natural Product Likeliness | 1.601 |
NR-PPAR-gamma | 0.112 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.134 |
Pgp-sub | 0.001 |
HIA | 0.049 |
CACO-2 | -4.804 |
MDCK | 0.0000364 |
BBB | 0.068 |
PPB | 0.842704 |
VDSS | 0.606 |
FU | 0.104848 |
CYP1A2-inh | 0.963 |
CYP1A2-sub | 0.934 |
CYP2c19-inh | 0.491 |
CYP2c19-sub | 0.187 |
CYP2c9-inh | 0.611 |
CYP2c9-sub | 0.721 |
CYP2d6-inh | 0.607 |
CYP2d6-sub | 0.208 |
CYP3a4-inh | 0.684 |
CYP3a4-sub | 0.171 |
CL | 8.169 |
T12 | 0.453 |
hERG | 0.011 |
Ames | 0.82 |
ROA | 0.771 |
SkinSen | 0.299 |
Carcinogencity | 0.14 |
EI | 0.605 |
Respiratory | 0.362 |
NR-Aromatase | 0.405 |
Antiviral | Yes |
Prediction | 0.780897 |