Chemoinformaics analysis of ALANTIC-ACID
Molecular Weight | 472.71 | nRot | 1 |
Heavy Atom Molecular Weight | 424.326 | nRig | 27 |
Exact Molecular Weight | 472.355 | nRing | 5 |
Solubility: LogS | -3.991 | nHRing | 0 |
Solubility: LogP | 5.062 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 85.3141 |
nHD | 3 | BPOL | 49.0219 |
QED | 0.389 |
Synth | 4.905 |
Natural Product Likeliness | 2.832 |
NR-PPAR-gamma | 0.971 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.031 |
Pgp-sub | 0.001 |
HIA | 0.022 |
CACO-2 | -5.371 |
MDCK | 0.0000172 |
BBB | 0.662 |
PPB | 0.953099 |
VDSS | 0.915 |
FU | 0.0311812 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.424 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.954 |
CYP2c9-inh | 0.166 |
CYP2c9-sub | 0.95 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.495 |
CYP3a4-inh | 0.12 |
CYP3a4-sub | 0.263 |
CL | 5.349 |
T12 | 0.025 |
hERG | 0.001 |
Ames | 0.032 |
ROA | 0.054 |
SkinSen | 0.011 |
Carcinogencity | 0.019 |
EI | 0.135 |
Respiratory | 0.938 |
NR-Aromatase | 0.689 |
Antiviral | No |
Prediction | 0.674764 |