Chemoinformaics analysis of ANISIC-ACID
Molecular Weight | 330.424 | nRot | 1 |
Heavy Atom Molecular Weight | 304.216 | nRig | 21 |
Exact Molecular Weight | 330.183 | nRing | 2 |
Solubility: LogS | -3.001 | nHRing | 1 |
Solubility: LogP | 4.131 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 53.9446 |
nHD | 1 | BPOL | 29.5554 |
QED | 0.445 |
Synth | 4.762 |
Natural Product Likeliness | 2.849 |
NR-PPAR-gamma | 0.954 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.355 |
CACO-2 | -4.832 |
MDCK | 0.0000198 |
BBB | 0.086 |
PPB | 0.931873 |
VDSS | 0.669 |
FU | 0.0371743 |
CYP1A2-inh | 0.116 |
CYP1A2-sub | 0.139 |
CYP2c19-inh | 0.048 |
CYP2c19-sub | 0.098 |
CYP2c9-inh | 0.3 |
CYP2c9-sub | 0.957 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.182 |
CYP3a4-inh | 0.07 |
CYP3a4-sub | 0.142 |
CL | 2.683 |
T12 | 0.408 |
hERG | 0.002 |
Ames | 0.007 |
ROA | 0.317 |
SkinSen | 0.218 |
Carcinogencity | 0.743 |
EI | 0.033 |
Respiratory | 0.92 |
NR-Aromatase | 0.03 |
Antiviral | Yes |
Prediction | 0.794052 |