Chemoinformaics analysis of N-octan-3-ylidenehydroxylamine
Molecular Weight | 143.23 | nRot | 5 |
Heavy Atom Molecular Weight | 126.094 | nRig | 1 |
Exact Molecular Weight | 143.131 | nRing | 0 |
Solubility: LogS | -1.911 | nHRing | 0 |
Solubility: LogP | 2.481 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 26.5975 |
nHD | 1 | BPOL | 17.0545 |
QED | 0.273 |
Synth | 2.571 |
Natural Product Likeliness | 0.264 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.004 |
CACO-2 | -4.459 |
MDCK | 0.0000282 |
BBB | 0.997 |
PPB | 0.9094 |
VDSS | 1.293 |
FU | 0.1611 |
CYP1A2-inh | 0.753 |
CYP1A2-sub | 0.404 |
CYP2c19-inh | 0.417 |
CYP2c19-sub | 0.382 |
CYP2c9-inh | 0.167 |
CYP2c9-sub | 0.816 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.259 |
CYP3a4-inh | 0.042 |
CYP3a4-sub | 0.232 |
CL | 1.678 |
T12 | 0.546 |
hERG | 0.016 |
Ames | 0.353 |
ROA | 0.135 |
SkinSen | 0.81 |
Carcinogencity | 0.954 |
EI | 0.973 |
Respiratory | 0.472 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.938387 |