Chemoinformaics analysis of PARACOUMARIC-ACID
Molecular Weight | 112.128 | nRot | 0 |
Heavy Atom Molecular Weight | 104.064 | nRig | 7 |
Exact Molecular Weight | 112.052 | nRing | 1 |
Solubility: LogS | -1.275 | nHRing | 1 |
Solubility: LogP | 1.285 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | 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 | 2 | APOL | 16.9583 |
nHD | 0 | BPOL | 10.6297 |
QED | 0.343 |
Synth | 3.826 |
Natural Product Likeliness | 2.761 |
NR-PPAR-gamma | 0.021 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.342 |
MDCK | 0.0000377 |
BBB | 0.992 |
PPB | 0.258528 |
VDSS | 1.014 |
FU | 0.647628 |
CYP1A2-inh | 0.255 |
CYP1A2-sub | 0.204 |
CYP2c19-inh | 0.046 |
CYP2c19-sub | 0.52 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.668 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.487 |
CYP3a4-inh | 0.035 |
CYP3a4-sub | 0.258 |
CL | 12.228 |
T12 | 0.847 |
hERG | 0.004 |
Ames | 0.329 |
ROA | 0.095 |
SkinSen | 0.517 |
Carcinogencity | 0.808 |
EI | 0.985 |
Respiratory | 0.047 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.942861 |