Chemoinformaics analysis of Triacontanoic acid
Molecular Weight | 452.808 | nRot | 28 |
Heavy Atom Molecular Weight | 392.328 | nRig | 28 |
Exact Molecular Weight | 452.459 | nRing | 0 |
Solubility: LogS | -3.824 | nHRing | 0 |
Solubility: LogP | 2.541 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 92 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 60 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | 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 | 91.7116 |
nHD | 1 | BPOL | 61.0604 |
QED | 0.344 |
Synth | 5.64 |
Natural Product Likeliness | 3.136 |
NR-PPAR-gamma | 0.925 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.07 |
Pgp-sub | 0.14 |
HIA | 0.214 |
CACO-2 | -4.827 |
MDCK | 0.0000222 |
BBB | 0.938 |
PPB | 0.80468 |
VDSS | 1.361 |
FU | 0.136985 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.31 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.87 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.157 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.111 |
CYP3a4-inh | 0.421 |
CYP3a4-sub | 0.908 |
CL | 5.461 |
T12 | 0.083 |
hERG | 0.021 |
Ames | 0.04 |
ROA | 0.846 |
SkinSen | 0.026 |
Carcinogencity | 0.053 |
EI | 0.007 |
Respiratory | 0.607 |
NR-Aromatase | 0.804 |
Antiviral | No |
Prediction | 0.622263 |