Chemoinformaics analysis of DODECA-CIS-2-TRANS-4-DIENE-8,10-DIYN-1-OIC-ACID-ISOBUTYLAMIDE
Molecular Weight | 400.644 | nRot | 20 |
Heavy Atom Molecular Weight | 352.26 | nRig | 1 |
Exact Molecular Weight | 400.355 | nRing | 0 |
Solubility: LogS | -3.578 | nHRing | 0 |
Solubility: LogP | 4.793 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | 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 | 75.2941 |
nHD | 2 | BPOL | 49.8899 |
QED | 0.541 |
Synth | 1.584 |
Natural Product Likeliness | 0.495 |
NR-PPAR-gamma | 0.967 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.064 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.898 |
MDCK | 0.0000305 |
BBB | 0.477 |
PPB | 0.968071 |
VDSS | 0.315 |
FU | 0.0195784 |
CYP1A2-inh | 0.149 |
CYP1A2-sub | 0.253 |
CYP2c19-inh | 0.044 |
CYP2c19-sub | 0.399 |
CYP2c9-inh | 0.231 |
CYP2c9-sub | 0.982 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.09 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.03 |
CL | 2.259 |
T12 | 0.772 |
hERG | 0.028 |
Ames | 0.006 |
ROA | 0.05 |
SkinSen | 0.643 |
Carcinogencity | 0.099 |
EI | 0.986 |
Respiratory | 0.748 |
NR-Aromatase | 0.026 |
Antiviral | Yes |
Prediction | 0.548463 |