Chemoinformaics analysis of Salvileucantholide
Molecular Weight | 350.326 | nRot | 1 |
Heavy Atom Molecular Weight | 336.214 | nRig | 28 |
Exact Molecular Weight | 350.079 | nRing | 6 |
Solubility: LogS | -4.168 | nHRing | 4 |
Solubility: LogP | 4.043 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 11 |
No. of Oxygen atom | 6 | No. of Arom Bond | 11 |
nHA | 6 | APOL | 47.5471 |
nHD | 0 | BPOL | 22.7249 |
QED | 0.532 |
Synth | 4.828 |
Natural Product Likeliness | 1.609 |
NR-PPAR-gamma | 0.899 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.121 |
Pgp-sub | 0.011 |
HIA | 0.012 |
CACO-2 | -4.949 |
MDCK | 0.0000145 |
BBB | 0.009 |
PPB | 0.981647 |
VDSS | 1.567 |
FU | 0.0431766 |
CYP1A2-inh | 0.242 |
CYP1A2-sub | 0.163 |
CYP2c19-inh | 0.389 |
CYP2c19-sub | 0.069 |
CYP2c9-inh | 0.799 |
CYP2c9-sub | 0.105 |
CYP2d6-inh | 0.262 |
CYP2d6-sub | 0.181 |
CYP3a4-inh | 0.503 |
CYP3a4-sub | 0.221 |
CL | 5.625 |
T12 | 0.251 |
hERG | 0.052 |
Ames | 0.194 |
ROA | 0.972 |
SkinSen | 0.215 |
Carcinogencity | 0.76 |
EI | 0.131 |
Respiratory | 0.962 |
NR-Aromatase | 0.948 |
Antiviral | Yes |
Prediction | 0.760534 |