Chemoinformaics analysis of PECTIC-ACID
Molecular Weight | 382.673 | nRot | 23 |
Heavy Atom Molecular Weight | 332.273 | nRig | 1 |
Exact Molecular Weight | 382.381 | nRing | 0 |
Solubility: LogS | -6.832 | nHRing | 0 |
Solubility: LogP | 10.369 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 76.6936 |
nHD | 1 | BPOL | 51.0284 |
QED | 0.179 |
Synth | 1.671 |
Natural Product Likeliness | 0.257 |
NR-PPAR-gamma | 0.963 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -5.221 |
MDCK | 0.00000897 |
BBB | 0.006 |
PPB | 0.988577 |
VDSS | 1.717 |
FU | 0.0065071 |
CYP1A2-inh | 0.088 |
CYP1A2-sub | 0.15 |
CYP2c19-inh | 0.198 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.043 |
CYP2c9-sub | 0.996 |
CYP2d6-inh | 0.033 |
CYP2d6-sub | 0.024 |
CYP3a4-inh | 0.073 |
CYP3a4-sub | 0.006 |
CL | 2.802 |
T12 | 0.182 |
hERG | 0.235 |
Ames | 0.005 |
ROA | 0.011 |
SkinSen | 0.959 |
Carcinogencity | 0.028 |
EI | 0.919 |
Respiratory | 0.818 |
NR-Aromatase | 0.111 |
Antiviral | No |
Prediction | 0.579291 |