Chemoinformaics analysis of cis-Undec-4-enal
Molecular Weight | 168.28 | nRot | 8 |
Heavy Atom Molecular Weight | 148.12 | nRig | 2 |
Exact Molecular Weight | 168.151 | nRing | 0 |
Solubility: LogS | -3.108 | nHRing | 0 |
Solubility: LogP | 2.595 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | 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 | 11 | 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 | 32.5079 |
nHD | 0 | BPOL | 20.9321 |
QED | 0.308 |
Synth | 2.397 |
Natural Product Likeliness | 1.762 |
NR-PPAR-gamma | 0.384 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.017 |
Pgp-sub | 0.001 |
HIA | 0.01 |
CACO-2 | -4.674 |
MDCK | 0.0000306 |
BBB | 0.983 |
PPB | 0.559149 |
VDSS | 2.523 |
FU | 0.288268 |
CYP1A2-inh | 0.671 |
CYP1A2-sub | 0.829 |
CYP2c19-inh | 0.223 |
CYP2c19-sub | 0.472 |
CYP2c9-inh | 0.122 |
CYP2c9-sub | 0.878 |
CYP2d6-inh | 0.108 |
CYP2d6-sub | 0.863 |
CYP3a4-inh | 0.082 |
CYP3a4-sub | 0.135 |
CL | 5.972 |
T12 | 0.847 |
hERG | 0.195 |
Ames | 0.329 |
ROA | 0.028 |
SkinSen | 0.969 |
Carcinogencity | 0.609 |
EI | 0.993 |
Respiratory | 0.889 |
NR-Aromatase | 0.05 |
Antiviral | No |
Prediction | 0.811191 |