Chemoinformaics analysis of Octadecanal
Molecular Weight | 268.485 | nRot | 16 |
Heavy Atom Molecular Weight | 232.197 | nRig | 6 |
Exact Molecular Weight | 268.277 | nRing | 0 |
Solubility: LogS | 0.526 | nHRing | 0 |
Solubility: LogP | 1.11 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | 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 | 54.8665 |
nHD | 0 | BPOL | 36.9835 |
QED | 0.562 |
Synth | 2.397 |
Natural Product Likeliness | -1.337 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.003 |
CACO-2 | -4.477 |
MDCK | 0.0000301 |
BBB | 0.687 |
PPB | 0.371746 |
VDSS | 1.435 |
FU | 0.650554 |
CYP1A2-inh | 0.723 |
CYP1A2-sub | 0.776 |
CYP2c19-inh | 0.077 |
CYP2c19-sub | 0.694 |
CYP2c9-inh | 0.021 |
CYP2c9-sub | 0.25 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.523 |
CYP3a4-inh | 0.15 |
CYP3a4-sub | 0.399 |
CL | 10.584 |
T12 | 0.679 |
hERG | 0.03 |
Ames | 0.005 |
ROA | 0.6 |
SkinSen | 0.921 |
Carcinogencity | 0.284 |
EI | 0.96 |
Respiratory | 0.954 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.619854 |