Chemoinformaics analysis of Valoneic 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 | -4.828 | nHRing | 2 |
Solubility: LogP | 1.301 | 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 | 0.114 |
Synth | 3.274 |
Natural Product Likeliness | 1.224 |
NR-PPAR-gamma | 0.426 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.261 |
HIA | 0.794 |
CACO-2 | -5.964 |
MDCK | 0.00000829 |
BBB | 0.007 |
PPB | 0.852556 |
VDSS | 0.547 |
FU | 0.368953 |
CYP1A2-inh | 0.247 |
CYP1A2-sub | 0.068 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.031 |
CYP2c9-inh | 0.507 |
CYP2c9-sub | 0.045 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.078 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.003 |
CL | 1.715 |
T12 | 0.928 |
hERG | 0.005 |
Ames | 0.043 |
ROA | 0.055 |
SkinSen | 0.916 |
Carcinogencity | 0.055 |
EI | 0.876 |
Respiratory | 0.025 |
NR-Aromatase | 0.338 |
Antiviral | Yes |
Prediction | 0.783762 |