Chemoinformaics analysis of 2-(3-THIOPHEN-2-YLTHIOPHEN-2-YL)-3H-THIOPHENE-2-CARBALDEHYDE
Molecular Weight | 278.423 | nRot | 3 |
Heavy Atom Molecular Weight | 268.343 | nRig | 20 |
Exact Molecular Weight | 277.989 | nRing | 3 |
Solubility: LogS | -7.117 | nHRing | 3 |
Solubility: LogP | 7.112 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | 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 | 10 |
No. of Oxygen atom | 1 | No. of Arom Bond | 10 |
nHA | 4 | APOL | 37.8799 |
nHD | 0 | BPOL | 18.2801 |
QED | 0.47 |
Synth | 4.519 |
Natural Product Likeliness | 2.725 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.054 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.686 |
MDCK | 0.00000895 |
BBB | 0.936 |
PPB | 0.988055 |
VDSS | 1.456 |
FU | 0.0132891 |
CYP1A2-inh | 0.066 |
CYP1A2-sub | 0.542 |
CYP2c19-inh | 0.074 |
CYP2c19-sub | 0.934 |
CYP2c9-inh | 0.107 |
CYP2c9-sub | 0.174 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.52 |
CYP3a4-inh | 0.259 |
CYP3a4-sub | 0.61 |
CL | 18.4 |
T12 | 0.011 |
hERG | 0.011 |
Ames | 0.018 |
ROA | 0.042 |
SkinSen | 0.056 |
Carcinogencity | 0.033 |
EI | 0.013 |
Respiratory | 0.757 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.666684 |