Chemoinformaics analysis of Scabequinone
Molecular Weight | 260.289 | nRot | 1 |
Heavy Atom Molecular Weight | 244.161 | nRig | 15 |
Exact Molecular Weight | 260.105 | nRing | 3 |
Solubility: LogS | -3.821 | nHRing | 2 |
Solubility: LogP | 3.941 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 4 | No. of Arom Bond | 5 |
nHA | 4 | APOL | 38.9267 |
nHD | 0 | BPOL | 21.2593 |
QED | 0.769 |
Synth | 3.579 |
Natural Product Likeliness | 1.867 |
NR-PPAR-gamma | 0.867 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.006 |
HIA | 0.049 |
CACO-2 | -4.844 |
MDCK | 0.0000175 |
BBB | 0.04 |
PPB | 1.00305 |
VDSS | 0.771 |
FU | 0.0273918 |
CYP1A2-inh | 0.938 |
CYP1A2-sub | 0.84 |
CYP2c19-inh | 0.192 |
CYP2c19-sub | 0.175 |
CYP2c9-inh | 0.815 |
CYP2c9-sub | 0.551 |
CYP2d6-inh | 0.424 |
CYP2d6-sub | 0.316 |
CYP3a4-inh | 0.22 |
CYP3a4-sub | 0.211 |
CL | 7.246 |
T12 | 0.793 |
hERG | 0.008 |
Ames | 0.133 |
ROA | 0.989 |
SkinSen | 0.806 |
Carcinogencity | 0.932 |
EI | 0.499 |
Respiratory | 0.835 |
NR-Aromatase | 0.803 |
Antiviral | Yes |
Prediction | 0.601121 |