Chemoinformaics analysis of threo-9,10-Dihydroxystearic acid
Molecular Weight | 316.482 | nRot | 16 |
Heavy Atom Molecular Weight | 280.194 | nRig | 1 |
Exact Molecular Weight | 316.261 | nRing | 0 |
Solubility: LogS | -3.302 | nHRing | 0 |
Solubility: LogP | 4.628 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | 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 | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 57.2725 |
nHD | 3 | BPOL | 36.9835 |
QED | 0.371 |
Synth | 2.842 |
Natural Product Likeliness | 0.809 |
NR-PPAR-gamma | 0.971 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.072 |
Pgp-sub | 0.004 |
HIA | 0.094 |
CACO-2 | -5.214 |
MDCK | 0.0000397 |
BBB | 0.152 |
PPB | 0.973805 |
VDSS | 0.481 |
FU | 0.0144387 |
CYP1A2-inh | 0.083 |
CYP1A2-sub | 0.181 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.092 |
CYP2c9-sub | 0.987 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.081 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.014 |
CL | 3.831 |
T12 | 0.808 |
hERG | 0.068 |
Ames | 0.008 |
ROA | 0.009 |
SkinSen | 0.408 |
Carcinogencity | 0.044 |
EI | 0.471 |
Respiratory | 0.342 |
NR-Aromatase | 0.15 |
Antiviral | Yes |
Prediction | 0.603706 |