Chemoinformaics analysis of 5-Decenal
Molecular Weight | 154.253 | nRot | 7 |
Heavy Atom Molecular Weight | 136.109 | nRig | 16 |
Exact Molecular Weight | 154.136 | nRing | 0 |
Solubility: LogS | -4.186 | nHRing | 0 |
Solubility: LogP | 4.413 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | 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 | 18 | 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 | 29.5043 |
nHD | 0 | BPOL | 18.9257 |
QED | 0.883 |
Synth | 2.358 |
Natural Product Likeliness | -0.923 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0.992 |
HIA | 0.002 |
CACO-2 | -4.783 |
MDCK | 0.00000871 |
BBB | 0.993 |
PPB | 0.840863 |
VDSS | 2.788 |
FU | 0.15323 |
CYP1A2-inh | 0.912 |
CYP1A2-sub | 0.932 |
CYP2c19-inh | 0.652 |
CYP2c19-sub | 0.326 |
CYP2c9-inh | 0.175 |
CYP2c9-sub | 0.412 |
CYP2d6-inh | 0.978 |
CYP2d6-sub | 0.915 |
CYP3a4-inh | 0.198 |
CYP3a4-sub | 0.373 |
CL | 9.537 |
T12 | 0.136 |
hERG | 0.908 |
Ames | 0.013 |
ROA | 0.873 |
SkinSen | 0.946 |
Carcinogencity | 0.052 |
EI | 0.063 |
Respiratory | 0.978 |
NR-Aromatase | 0.164 |
Antiviral | No |
Prediction | 0.93218 |