Chemoinformaics analysis of DODECAN-1-AL
Molecular Weight | 186.339 | nRot | 10 |
Heavy Atom Molecular Weight | 160.131 | nRig | 0 |
Exact Molecular Weight | 186.198 | nRing | 0 |
Solubility: LogS | -4.55 | nHRing | 0 |
Solubility: LogP | 4.772 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | 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 | 26 | 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 | 38.1786 |
nHD | 1 | BPOL | 26.0834 |
QED | 0.513 |
Synth | 1.635 |
Natural Product Likeliness | 0.577 |
NR-PPAR-gamma | 0.063 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.008 |
HIA | 0.003 |
CACO-2 | -4.483 |
MDCK | 0.0000207 |
BBB | 0.769 |
PPB | 0.952475 |
VDSS | 1.863 |
FU | 0.033488 |
CYP1A2-inh | 0.87 |
CYP1A2-sub | 0.244 |
CYP2c19-inh | 0.43 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.275 |
CYP2c9-sub | 0.888 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.07 |
CYP3a4-inh | 0.082 |
CYP3a4-sub | 0.066 |
CL | 7.369 |
T12 | 0.325 |
hERG | 0.125 |
Ames | 0.007 |
ROA | 0.036 |
SkinSen | 0.934 |
Carcinogencity | 0.061 |
EI | 0.965 |
Respiratory | 0.396 |
NR-Aromatase | 0.052 |
Antiviral | Yes |
Prediction | 0.535574 |