Chemoinformaics analysis of Icosanal
Molecular Weight | 296.539 | nRot | 18 |
Heavy Atom Molecular Weight | 256.219 | nRig | 1 |
Exact Molecular Weight | 296.308 | nRing | 0 |
Solubility: LogS | -6.679 | nHRing | 0 |
Solubility: LogP | 8.281 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 60.8737 |
nHD | 0 | BPOL | 40.9963 |
QED | 0.193 |
Synth | 1.787 |
Natural Product Likeliness | 0.66 |
NR-PPAR-gamma | 0.458 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -5.017 |
MDCK | 0.00000894 |
BBB | 0.263 |
PPB | 0.974543 |
VDSS | 3.897 |
FU | 0.012151 |
CYP1A2-inh | 0.122 |
CYP1A2-sub | 0.175 |
CYP2c19-inh | 0.278 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.08 |
CYP2c9-sub | 0.954 |
CYP2d6-inh | 0.499 |
CYP2d6-sub | 0.072 |
CYP3a4-inh | 0.211 |
CYP3a4-sub | 0.03 |
CL | 3.74 |
T12 | 0.076 |
hERG | 0.47 |
Ames | 0.016 |
ROA | 0.013 |
SkinSen | 0.981 |
Carcinogencity | 0.071 |
EI | 0.933 |
Respiratory | 0.962 |
NR-Aromatase | 0.152 |
Antiviral | No |
Prediction | 0.58312 |