Chemoinformaics analysis of decan-1-al
Molecular Weight | 299.414 | nRot | 11 |
Heavy Atom Molecular Weight | 274.214 | nRig | 12 |
Exact Molecular Weight | 299.189 | nRing | 2 |
Solubility: LogS | -5.534 | nHRing | 1 |
Solubility: LogP | 5.27 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 10 |
No. of Oxygen atom | 2 | No. of Arom Bond | 11 |
nHA | 3 | APOL | 51.1038 |
nHD | 0 | BPOL | 28.8242 |
QED | 0.436 |
Synth | 2.107 |
Natural Product Likeliness | -0.175 |
NR-PPAR-gamma | 0.104 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.886 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.811 |
MDCK | 0.0000133 |
BBB | 0.97 |
PPB | 0.928049 |
VDSS | 1.561 |
FU | 0.0186795 |
CYP1A2-inh | 0.89 |
CYP1A2-sub | 0.211 |
CYP2c19-inh | 0.766 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.533 |
CYP2c9-sub | 0.849 |
CYP2d6-inh | 0.709 |
CYP2d6-sub | 0.81 |
CYP3a4-inh | 0.588 |
CYP3a4-sub | 0.127 |
CL | 4.257 |
T12 | 0.102 |
hERG | 0.498 |
Ames | 0.283 |
ROA | 0.016 |
SkinSen | 0.975 |
Carcinogencity | 0.469 |
EI | 0.985 |
Respiratory | 0.895 |
NR-Aromatase | 0.587 |
Antiviral | Yes |
Prediction | 0.630486 |