Chemoinformaics analysis of 2-Butanone, 4-(2,4,6-trimethylphenyl)-
Molecular Weight | 190.286 | nRot | 3 |
Heavy Atom Molecular Weight | 172.142 | nRig | 7 |
Exact Molecular Weight | 190.136 | nRing | 1 |
Solubility: LogS | -3.351 | nHRing | 0 |
Solubility: LogP | 2.954 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
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 | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 34.5143 |
nHD | 0 | BPOL | 18.9257 |
QED | 0.715 |
Synth | 1.926 |
Natural Product Likeliness | -0.201 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.473 |
Pgp-sub | 0.023 |
HIA | 0.004 |
CACO-2 | -4.674 |
MDCK | 0.000026 |
BBB | 0.971 |
PPB | 0.909559 |
VDSS | 0.56 |
FU | 0.0879697 |
CYP1A2-inh | 0.511 |
CYP1A2-sub | 0.928 |
CYP2c19-inh | 0.502 |
CYP2c19-sub | 0.93 |
CYP2c9-inh | 0.091 |
CYP2c9-sub | 0.788 |
CYP2d6-inh | 0.192 |
CYP2d6-sub | 0.931 |
CYP3a4-inh | 0.113 |
CYP3a4-sub | 0.464 |
CL | 7.927 |
T12 | 0.767 |
hERG | 0.024 |
Ames | 0.014 |
ROA | 0.008 |
SkinSen | 0.132 |
Carcinogencity | 0.064 |
EI | 0.981 |
Respiratory | 0.02 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.605427 |