Chemoinformaics analysis of Sanguisorbic-Acid-Dilactone
Molecular Weight | 470.298 | nRot | 3 |
Heavy Atom Molecular Weight | 460.218 | nRig | 28 |
Exact Molecular Weight | 470.012 | nRing | 5 |
Solubility: LogS | -5.505 | nHRing | 2 |
Solubility: LogP | 1.756 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 3 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 22 |
No. of Oxygen atom | 13 | No. of Arom Bond | 25 |
nHA | 12 | APOL | 52.1639 |
nHD | 7 | BPOL | 17.8441 |
QED | 0.148 |
Synth | 3.721 |
Natural Product Likeliness | 0.958 |
NR-PPAR-gamma | 0.168 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.019 |
HIA | 0.776 |
CACO-2 | -5.606 |
MDCK | 0.00000943 |
BBB | 0.007 |
PPB | 0.811282 |
VDSS | 0.651 |
FU | 0.343536 |
CYP1A2-inh | 0.091 |
CYP1A2-sub | 0.043 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.026 |
CYP2c9-inh | 0.409 |
CYP2c9-sub | 0.03 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.063 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.002 |
CL | 0.724 |
T12 | 0.94 |
hERG | 0 |
Ames | 0.076 |
ROA | 0.166 |
SkinSen | 0.785 |
Carcinogencity | 0.104 |
EI | 0.798 |
Respiratory | 0.031 |
NR-Aromatase | 0.418 |
Antiviral | Yes |
Prediction | 0.783762 |