Chemoinformaics analysis of TETRAHYDROXYSTEARIC-ACID
Molecular Weight | 348.48 | nRot | 16 |
Heavy Atom Molecular Weight | 312.192 | nRig | 1 |
Exact Molecular Weight | 348.251 | nRing | 0 |
Solubility: LogS | -3.831 | nHRing | 0 |
Solubility: LogP | 5.171 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 58.8765 |
nHD | 5 | BPOL | 36.9835 |
QED | 0.216 |
Synth | 2.597 |
Natural Product Likeliness | 0.422 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.278 |
CACO-2 | -5.382 |
MDCK | 0.0000463 |
BBB | 0.933 |
PPB | 0.975937 |
VDSS | 0.635 |
FU | 0.0192626 |
CYP1A2-inh | 0.083 |
CYP1A2-sub | 0.108 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.315 |
CYP2c9-inh | 0.168 |
CYP2c9-sub | 0.055 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.032 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.046 |
CL | 1.409 |
T12 | 0.307 |
hERG | 0.01 |
Ames | 0.002 |
ROA | 0.012 |
SkinSen | 0.31 |
Carcinogencity | 0.017 |
EI | 0.922 |
Respiratory | 0.407 |
NR-Aromatase | 0.098 |
Antiviral | Yes |
Prediction | 0.750518 |