Chemoinformaics analysis of 3,5-bis(1,1-dimethylethyl)-4-hydroxy-
Molecular Weight | 722.064 | nRot | 10 |
Heavy Atom Molecular Weight | 650.496 | nRig | 20 |
Exact Molecular Weight | 721.528 | nRing | 3 |
Solubility: LogS | -5.444 | nHRing | 1 |
Solubility: LogP | 8.839 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 123 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 52 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 71 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 45 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 128.404 |
nHD | 2 | BPOL | 78.1457 |
QED | 0.236 |
Synth | 3.477 |
Natural Product Likeliness | 0.197 |
NR-PPAR-gamma | 0.827 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.902 |
Pgp-sub | 0.007 |
HIA | 0.983 |
CACO-2 | -6.605 |
MDCK | 0.00000563 |
BBB | 0.587 |
PPB | 0.970004 |
VDSS | 3.875 |
FU | 0.0268608 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.105 |
CYP2c19-inh | 0.215 |
CYP2c19-sub | 0.948 |
CYP2c9-inh | 0.028 |
CYP2c9-sub | 0.559 |
CYP2d6-inh | 0.642 |
CYP2d6-sub | 0.478 |
CYP3a4-inh | 0.58 |
CYP3a4-sub | 0.939 |
CL | 5.411 |
T12 | 0.161 |
hERG | 0.413 |
Ames | 0.007 |
ROA | 0.02 |
SkinSen | 0.882 |
Carcinogencity | 0.011 |
EI | 0.072 |
Respiratory | 0.908 |
NR-Aromatase | 0.953 |
Antiviral | Yes |
Prediction | 0.853195 |