Chemoinformaics analysis of [(6Z,10E,14E)-3,7,11,15,19-PENTAMETHYLICOSA-6,10,14,18-TETRAENYL] DIHYDROGEN PHOSPHATE
Molecular Weight | 440.605 | nRot | 16 |
Heavy Atom Molecular Weight | 395.245 | nRig | 11 |
Exact Molecular Weight | 440.306 | nRing | 0 |
Solubility: LogS | -4.59 | nHRing | 0 |
Solubility: LogP | 3.923 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 45 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 78.5937 |
nHD | 2 | BPOL | 55.5883 |
QED | 0.8 |
Synth | 3.246 |
Natural Product Likeliness | 1.555 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.044 |
Pgp-sub | 0.003 |
HIA | 0.003 |
CACO-2 | -4.316 |
MDCK | 0.000016 |
BBB | 0.852 |
PPB | 0.963997 |
VDSS | 2.375 |
FU | 0.0437749 |
CYP1A2-inh | 0.387 |
CYP1A2-sub | 0.929 |
CYP2c19-inh | 0.392 |
CYP2c19-sub | 0.921 |
CYP2c9-inh | 0.416 |
CYP2c9-sub | 0.839 |
CYP2d6-inh | 0.053 |
CYP2d6-sub | 0.768 |
CYP3a4-inh | 0.332 |
CYP3a4-sub | 0.825 |
CL | 8.694 |
T12 | 0.173 |
hERG | 0.037 |
Ames | 0.239 |
ROA | 0.222 |
SkinSen | 0.11 |
Carcinogencity | 0.079 |
EI | 0.219 |
Respiratory | 0.203 |
NR-Aromatase | 0.033 |
Antiviral | Yes |
Prediction | 0.755623 |