Chemoinformaics analysis of Deoxycholic acid
Molecular Weight | 392.58 | nRot | 4 |
Heavy Atom Molecular Weight | 352.26 | nRig | 24 |
Exact Molecular Weight | 392.293 | nRing | 4 |
Solubility: LogS | -3.746 | nHRing | 0 |
Solubility: LogP | 0.975 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | 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 | 69.9597 |
nHD | 3 | BPOL | 40.9963 |
QED | 0.3 |
Synth | 3.984 |
Natural Product Likeliness | 1.796 |
NR-PPAR-gamma | 0.948 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.976 |
HIA | 0.909 |
CACO-2 | -5.823 |
MDCK | 0.0000356 |
BBB | 0.13 |
PPB | 0.761735 |
VDSS | 1.122 |
FU | 0.211623 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.388 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.22 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.617 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.233 |
CYP3a4-inh | 0.052 |
CYP3a4-sub | 0.047 |
CL | 3.778 |
T12 | 0.466 |
hERG | 0.025 |
Ames | 0.603 |
ROA | 0.054 |
SkinSen | 0.052 |
Carcinogencity | 0.026 |
EI | 0.012 |
Respiratory | 0.068 |
NR-Aromatase | 0.88 |
Antiviral | No |
Prediction | 0.708987 |