Chemoinformaics analysis of ICOSANOIC ACID
Molecular Weight | 312.538 | nRot | 18 |
Heavy Atom Molecular Weight | 272.218 | nRig | 6 |
Exact Molecular Weight | 312.303 | nRing | 0 |
Solubility: LogS | -0.331 | nHRing | 0 |
Solubility: LogP | 1.489 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 62 | 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 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 61.6757 |
nHD | 1 | BPOL | 40.9963 |
QED | 0.586 |
Synth | 2.392 |
Natural Product Likeliness | -1.246 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.005 |
HIA | 0.006 |
CACO-2 | -4.602 |
MDCK | 0.0000289 |
BBB | 0.976 |
PPB | 0.470705 |
VDSS | 1.485 |
FU | 0.550772 |
CYP1A2-inh | 0.631 |
CYP1A2-sub | 0.938 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.749 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.195 |
CYP2d6-inh | 0.098 |
CYP2d6-sub | 0.711 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.445 |
CL | 7.833 |
T12 | 0.456 |
hERG | 0.022 |
Ames | 0.013 |
ROA | 0.671 |
SkinSen | 0.532 |
Carcinogencity | 0.64 |
EI | 0.973 |
Respiratory | 0.941 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.570243 |