Chemoinformaics analysis of 3-hydroxy oleic acid
Molecular Weight | 452.544 | nRot | 20 |
Heavy Atom Molecular Weight | 410.208 | nRig | 4 |
Exact Molecular Weight | 452.27 | nRing | 0 |
Solubility: LogS | -4.207 | nHRing | 0 |
Solubility: LogP | 5.071 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | 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 | 4 | APOL | 73.7443 |
nHD | 3 | BPOL | 54.5597 |
QED | 0.102 |
Synth | 3.948 |
Natural Product Likeliness | 0.615 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.328 |
Pgp-sub | 0.199 |
HIA | 0.078 |
CACO-2 | -4.947 |
MDCK | 0.0000366 |
BBB | 0.175 |
PPB | 0.961361 |
VDSS | 0.786 |
FU | 0.0153728 |
CYP1A2-inh | 0.052 |
CYP1A2-sub | 0.117 |
CYP2c19-inh | 0.257 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.498 |
CYP2c9-sub | 0.988 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.042 |
CYP3a4-inh | 0.341 |
CYP3a4-sub | 0.029 |
CL | 2.107 |
T12 | 0.793 |
hERG | 0.005 |
Ames | 0.005 |
ROA | 0.003 |
SkinSen | 0.948 |
Carcinogencity | 0.433 |
EI | 0.052 |
Respiratory | 0.325 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.757074 |