Chemoinformaics analysis of DODEC-2-EN-1-OL
Molecular Weight | 184.323 | nRot | 9 |
Heavy Atom Molecular Weight | 160.131 | nRig | 1 |
Exact Molecular Weight | 184.183 | nRing | 0 |
Solubility: LogS | -3.713 | nHRing | 0 |
Solubility: LogP | 4.593 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | 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 | 36.845 |
nHD | 1 | BPOL | 24.077 |
QED | 0.428 |
Synth | 2.1 |
Natural Product Likeliness | 1.692 |
NR-PPAR-gamma | 0.034 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.173 |
HIA | 0.004 |
CACO-2 | -4.346 |
MDCK | 0.0000223 |
BBB | 0.731 |
PPB | 0.960952 |
VDSS | 1.793 |
FU | 0.0389347 |
CYP1A2-inh | 0.935 |
CYP1A2-sub | 0.203 |
CYP2c19-inh | 0.32 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.317 |
CYP2c9-sub | 0.925 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.17 |
CYP3a4-inh | 0.115 |
CYP3a4-sub | 0.076 |
CL | 7.771 |
T12 | 0.549 |
hERG | 0.059 |
Ames | 0.011 |
ROA | 0.031 |
SkinSen | 0.958 |
Carcinogencity | 0.126 |
EI | 0.976 |
Respiratory | 0.307 |
NR-Aromatase | 0.071 |
Antiviral | No |
Prediction | 0.536767 |