Chemoinformaics analysis of (11Z,14Z)-ICOSA-11,14-DIENOIC ACID
Molecular Weight | 308.506 | nRot | 16 |
Heavy Atom Molecular Weight | 272.218 | nRig | 23 |
Exact Molecular Weight | 308.272 | nRing | 0 |
Solubility: LogS | -6.267 | nHRing | 0 |
Solubility: LogP | 5.331 | 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 | 2 | 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 | 20 | 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 | 59.0085 |
nHD | 1 | BPOL | 36.9835 |
QED | 0.399 |
Synth | 2.548 |
Natural Product Likeliness | -0.174 |
NR-PPAR-gamma | 0.908 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 1 |
HIA | 0.024 |
CACO-2 | -4.69 |
MDCK | 0.0000321 |
BBB | 0.978 |
PPB | 0.920482 |
VDSS | 1.97 |
FU | 0.0550838 |
CYP1A2-inh | 0.98 |
CYP1A2-sub | 0.892 |
CYP2c19-inh | 0.881 |
CYP2c19-sub | 0.269 |
CYP2c9-inh | 0.156 |
CYP2c9-sub | 0.196 |
CYP2d6-inh | 0.987 |
CYP2d6-sub | 0.93 |
CYP3a4-inh | 0.792 |
CYP3a4-sub | 0.262 |
CL | 6.438 |
T12 | 0.094 |
hERG | 0.571 |
Ames | 0.839 |
ROA | 0.181 |
SkinSen | 0.101 |
Carcinogencity | 0.713 |
EI | 0.94 |
Respiratory | 0.907 |
NR-Aromatase | 0.902 |
Antiviral | No |
Prediction | 0.561847 |