Chemoinformaics analysis of (3e)-3-heptadecenal
Molecular Weight | 252.442 | nRot | 14 |
Heavy Atom Molecular Weight | 220.186 | nRig | 2 |
Exact Molecular Weight | 252.245 | nRing | 0 |
Solubility: LogS | -5.168 | nHRing | 0 |
Solubility: LogP | 6.317 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | 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 | 50.5294 |
nHD | 0 | BPOL | 32.9706 |
QED | 0.216 |
Synth | 2.264 |
Natural Product Likeliness | 1.364 |
NR-PPAR-gamma | 0.462 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.001 |
HIA | 0.012 |
CACO-2 | -4.827 |
MDCK | 0.0000178 |
BBB | 0.709 |
PPB | 0.966436 |
VDSS | 4.215 |
FU | 0.0117546 |
CYP1A2-inh | 0.378 |
CYP1A2-sub | 0.201 |
CYP2c19-inh | 0.463 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.238 |
CYP2c9-sub | 0.957 |
CYP2d6-inh | 0.444 |
CYP2d6-sub | 0.279 |
CYP3a4-inh | 0.344 |
CYP3a4-sub | 0.05 |
CL | 3.047 |
T12 | 0.389 |
hERG | 0.306 |
Ames | 0.115 |
ROA | 0.008 |
SkinSen | 0.979 |
Carcinogencity | 0.158 |
EI | 0.949 |
Respiratory | 0.972 |
NR-Aromatase | 0.138 |
Antiviral | Yes |
Prediction | 0.715499 |