Chemoinformaics analysis of Tetradec-13-enal
Molecular Weight | 210.361 | nRot | 12 |
Heavy Atom Molecular Weight | 184.153 | nRig | 16 |
Exact Molecular Weight | 210.198 | nRing | 0 |
Solubility: LogS | -2.942 | nHRing | 0 |
Solubility: LogP | 1.921 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | 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 | 14 | 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 | 41.5186 |
nHD | 0 | BPOL | 26.9514 |
QED | 0.717 |
Synth | 3.234 |
Natural Product Likeliness | 1.558 |
NR-PPAR-gamma | 0.11 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.738 |
HIA | 0.032 |
CACO-2 | -4.914 |
MDCK | 0.0000223 |
BBB | 0.054 |
PPB | 0.845492 |
VDSS | 0.664 |
FU | 0.154319 |
CYP1A2-inh | 0.921 |
CYP1A2-sub | 0.573 |
CYP2c19-inh | 0.081 |
CYP2c19-sub | 0.141 |
CYP2c9-inh | 0.14 |
CYP2c9-sub | 0.702 |
CYP2d6-inh | 0.278 |
CYP2d6-sub | 0.621 |
CYP3a4-inh | 0.058 |
CYP3a4-sub | 0.327 |
CL | 11.209 |
T12 | 0.388 |
hERG | 0.089 |
Ames | 0.024 |
ROA | 0.116 |
SkinSen | 0.134 |
Carcinogencity | 0.805 |
EI | 0.039 |
Respiratory | 0.041 |
NR-Aromatase | 0.127 |
Antiviral | Yes |
Prediction | 0.79991 |