Chemoinformaics analysis of 3,5-Di-tert-butyl-4-hydroxybenzaldehyde
Molecular Weight | 234.339 | nRot | 1 |
Heavy Atom Molecular Weight | 212.163 | nRig | 7 |
Exact Molecular Weight | 234.162 | nRing | 1 |
Solubility: LogS | -4.786 | nHRing | 0 |
Solubility: LogP | 4.277 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 41.3234 |
nHD | 1 | BPOL | 22.9386 |
QED | 0.75 |
Synth | 2.339 |
Natural Product Likeliness | 0.274 |
NR-PPAR-gamma | 0.888 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.825 |
Pgp-sub | 0.003 |
HIA | 0.153 |
CACO-2 | -4.793 |
MDCK | 0.0000138 |
BBB | 0.784 |
PPB | 0.975276 |
VDSS | 2.807 |
FU | 0.0621614 |
CYP1A2-inh | 0.961 |
CYP1A2-sub | 0.897 |
CYP2c19-inh | 0.372 |
CYP2c19-sub | 0.546 |
CYP2c9-inh | 0.596 |
CYP2c9-sub | 0.789 |
CYP2d6-inh | 0.621 |
CYP2d6-sub | 0.501 |
CYP3a4-inh | 0.253 |
CYP3a4-sub | 0.372 |
CL | 3.202 |
T12 | 0.361 |
hERG | 0.007 |
Ames | 0.01 |
ROA | 0.054 |
SkinSen | 0.316 |
Carcinogencity | 0.03 |
EI | 0.97 |
Respiratory | 0.916 |
NR-Aromatase | 0.022 |
Antiviral | Yes |
Prediction | 0.788225 |