Chemoinformaics analysis of 2,4-Dimethoxythiophenol
Molecular Weight | 170.233 | nRot | 2 |
Heavy Atom Molecular Weight | 160.153 | nRig | 6 |
Exact Molecular Weight | 170.04 | nRing | 1 |
Solubility: LogS | -2.522 | nHRing | 0 |
Solubility: LogP | 2.26 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 3 | APOL | 24.5319 |
nHD | 1 | BPOL | 15.9641 |
QED | 0.684 |
Synth | 2.026 |
Natural Product Likeliness | -0.447 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.13 |
HIA | 0.011 |
CACO-2 | -4.619 |
MDCK | 0.0000127 |
BBB | 0.381 |
PPB | 0.912477 |
VDSS | 2.785 |
FU | 0.0936923 |
CYP1A2-inh | 0.966 |
CYP1A2-sub | 0.959 |
CYP2c19-inh | 0.781 |
CYP2c19-sub | 0.863 |
CYP2c9-inh | 0.079 |
CYP2c9-sub | 0.891 |
CYP2d6-inh | 0.291 |
CYP2d6-sub | 0.934 |
CYP3a4-inh | 0.132 |
CYP3a4-sub | 0.382 |
CL | 10.911 |
T12 | 0.703 |
hERG | 0.006 |
Ames | 0.126 |
ROA | 0.047 |
SkinSen | 0.615 |
Carcinogencity | 0.197 |
EI | 0.99 |
Respiratory | 0.778 |
NR-Aromatase | 0.033 |
Antiviral | No |
Prediction | 0.888492 |