Chemoinformaics analysis of 3,5,5-Trimethylhexanal
Molecular Weight | 142.242 | nRot | 3 |
Heavy Atom Molecular Weight | 124.098 | nRig | 8 |
Exact Molecular Weight | 142.136 | nRing | 0 |
Solubility: LogS | -2.632 | nHRing | 0 |
Solubility: LogP | 1.169 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | 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 | 27.8343 |
nHD | 0 | BPOL | 18.9257 |
QED | 0.571 |
Synth | 1.946 |
Natural Product Likeliness | 0.223 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.025 |
CACO-2 | -4.516 |
MDCK | 0.0000112 |
BBB | 0.991 |
PPB | 0.742835 |
VDSS | 1.234 |
FU | 0.260591 |
CYP1A2-inh | 0.854 |
CYP1A2-sub | 0.06 |
CYP2c19-inh | 0.08 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.276 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.208 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.192 |
CL | 3.978 |
T12 | 0.654 |
hERG | 0.082 |
Ames | 0.072 |
ROA | 0.009 |
SkinSen | 0.308 |
Carcinogencity | 0.019 |
EI | 0.996 |
Respiratory | 0.982 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.945942 |