Chemoinformaics analysis of EICOSADIENIC-ACID
Molecular Weight | 328.537 | nRot | 18 |
Heavy Atom Molecular Weight | 288.217 | nRig | 1 |
Exact Molecular Weight | 328.298 | nRing | 0 |
Solubility: LogS | -4.677 | nHRing | 0 |
Solubility: LogP | 7.195 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | 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 | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 62.4777 |
nHD | 2 | BPOL | 40.9963 |
QED | 0.3 |
Synth | 2.441 |
Natural Product Likeliness | 0.745 |
NR-PPAR-gamma | 0.985 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.008 |
HIA | 0.015 |
CACO-2 | -5.136 |
MDCK | 0.0000305 |
BBB | 0.035 |
PPB | 0.986165 |
VDSS | 0.618 |
FU | 0.00933578 |
CYP1A2-inh | 0.208 |
CYP1A2-sub | 0.188 |
CYP2c19-inh | 0.194 |
CYP2c19-sub | 0.079 |
CYP2c9-inh | 0.13 |
CYP2c9-sub | 0.991 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.033 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.018 |
CL | 4.028 |
T12 | 0.483 |
hERG | 0.062 |
Ames | 0.005 |
ROA | 0.01 |
SkinSen | 0.927 |
Carcinogencity | 0.05 |
EI | 0.977 |
Respiratory | 0.798 |
NR-Aromatase | 0.43 |
Antiviral | Yes |
Prediction | 0.548807 |