Chemoinformaics analysis of Decanal
Molecular Weight | 156.269 | nRot | 8 |
Heavy Atom Molecular Weight | 136.109 | nRig | 35 |
Exact Molecular Weight | 156.151 | nRing | 0 |
Solubility: LogS | -3.992 | nHRing | 0 |
Solubility: LogP | 3.759 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 30.8379 |
nHD | 0 | BPOL | 20.9321 |
QED | 0.445 |
Synth | 5.805 |
Natural Product Likeliness | 0.821 |
NR-PPAR-gamma | 0.014 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.15 |
HIA | 0.665 |
CACO-2 | -5.181 |
MDCK | 0.00000579 |
BBB | 0.126 |
PPB | 0.911981 |
VDSS | 0.951 |
FU | 0.039264 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.097 |
CYP2c19-inh | 0.266 |
CYP2c19-sub | 0.935 |
CYP2c9-inh | 0.486 |
CYP2c9-sub | 0.232 |
CYP2d6-inh | 0.058 |
CYP2d6-sub | 0.647 |
CYP3a4-inh | 0.961 |
CYP3a4-sub | 0.917 |
CL | 9.937 |
T12 | 0.729 |
hERG | 0.043 |
Ames | 0.031 |
ROA | 0.902 |
SkinSen | 0.027 |
Carcinogencity | 0.333 |
EI | 0.004 |
Respiratory | 0.047 |
NR-Aromatase | 0.042 |
Antiviral | No |
Prediction | 0.91695 |