Chemoinformaics analysis of Karachic acid
Molecular Weight | 514.747 | nRot | 2 |
Heavy Atom Molecular Weight | 464.347 | nRig | 28 |
Exact Molecular Weight | 514.366 | nRing | 5 |
Solubility: LogS | -4.032 | nHRing | 0 |
Solubility: LogP | 5.865 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 87 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 90.7896 |
nHD | 2 | BPOL | 53.6324 |
QED | 0.314 |
Synth | 4.873 |
Natural Product Likeliness | 3.381 |
NR-PPAR-gamma | 0.951 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0 |
HIA | 0.047 |
CACO-2 | -5.242 |
MDCK | 0.0000168 |
BBB | 0.564 |
PPB | 0.953455 |
VDSS | 0.675 |
FU | 0.0533718 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.161 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.925 |
CYP2c9-inh | 0.097 |
CYP2c9-sub | 0.787 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.228 |
CYP3a4-inh | 0.131 |
CYP3a4-sub | 0.416 |
CL | 1.607 |
T12 | 0.024 |
hERG | 0.001 |
Ames | 0.027 |
ROA | 0.313 |
SkinSen | 0.007 |
Carcinogencity | 0.048 |
EI | 0.064 |
Respiratory | 0.945 |
NR-Aromatase | 0.869 |
Antiviral | Yes |
Prediction | 0.601074 |