Chemoinformaics analysis of 9,12,13-TRIHYDROXY-OCTADEC-TRANS-10-ENOIC-ACID
Molecular Weight | 252.398 | nRot | 12 |
Heavy Atom Molecular Weight | 224.174 | nRig | 3 |
Exact Molecular Weight | 252.209 | nRing | 0 |
Solubility: LogS | -4.498 | nHRing | 0 |
Solubility: LogP | 5.741 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | 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 | 46.9942 |
nHD | 1 | BPOL | 28.9578 |
QED | 0.387 |
Synth | 2.358 |
Natural Product Likeliness | 1.35 |
NR-PPAR-gamma | 0.98 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.008 |
CACO-2 | -4.643 |
MDCK | 0.0000133 |
BBB | 0.325 |
PPB | 0.977225 |
VDSS | 0.536 |
FU | 0.0200836 |
CYP1A2-inh | 0.13 |
CYP1A2-sub | 0.177 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.084 |
CYP2c9-inh | 0.281 |
CYP2c9-sub | 0.986 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.127 |
CYP3a4-inh | 0.053 |
CYP3a4-sub | 0.024 |
CL | 3.813 |
T12 | 0.744 |
hERG | 0.005 |
Ames | 0.019 |
ROA | 0.011 |
SkinSen | 0.955 |
Carcinogencity | 0.135 |
EI | 0.985 |
Respiratory | 0.569 |
NR-Aromatase | 0.079 |
Antiviral | Yes |
Prediction | 0.77575 |