Chemoinformaics analysis of fertaric-acid
Molecular Weight | 725.8 | nRot | 14 |
Heavy Atom Molecular Weight | 678.424 | nRig | 25 |
Exact Molecular Weight | 725.338 | nRing | 3 |
Solubility: LogS | -1.793 | nHRing | 1 |
Solubility: LogP | -0.408 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 3 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 99 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 52 | No. of Aromatic Carbocycles | 2 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 47 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 35 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 7 | No. of Arom Atom | 16 |
No. of Oxygen atom | 10 | No. of Arom Bond | 17 |
nHA | 10 | APOL | 105.509 |
nHD | 8 | BPOL | 58.1107 |
QED | 0.191 |
Synth | 4.847 |
Natural Product Likeliness | 2.376 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.9 |
HIA | 0.965 |
CACO-2 | -6.208 |
MDCK | 0.000153986 |
BBB | 0.473 |
PPB | 0.275621 |
VDSS | 0.417 |
FU | 0.385906 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.103 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.599 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.112 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.219 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.124 |
CL | 3.144 |
T12 | 0.499 |
hERG | 0.071 |
Ames | 0.08 |
ROA | 0.861 |
SkinSen | 0.011 |
Carcinogencity | 0.886 |
EI | 0.005 |
Respiratory | 0.696 |
NR-Aromatase | 0.037 |
Antiviral | Yes |
Prediction | 0.771817 |