Chemoinformaics analysis of 2,5-DIMETHYLTHIOPHEN-3-CARBOXYALDEHYDE
Molecular Weight | 140.207 | nRot | 1 |
Heavy Atom Molecular Weight | 132.143 | nRig | 6 |
Exact Molecular Weight | 140.03 | nRing | 1 |
Solubility: LogS | -2.414 | nHRing | 1 |
Solubility: LogP | 2.35 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 1 | No. of Arom Bond | 5 |
nHA | 2 | APOL | 20.7263 |
nHD | 0 | BPOL | 11.3537 |
QED | 0.546 |
Synth | 2.715 |
Natural Product Likeliness | -0.887 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.294 |
MDCK | 0.0000286 |
BBB | 0.846 |
PPB | 0.852849 |
VDSS | 1.286 |
FU | 0.122947 |
CYP1A2-inh | 0.942 |
CYP1A2-sub | 0.867 |
CYP2c19-inh | 0.677 |
CYP2c19-sub | 0.821 |
CYP2c9-inh | 0.086 |
CYP2c9-sub | 0.795 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.704 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.331 |
CL | 6.944 |
T12 | 0.295 |
hERG | 0.007 |
Ames | 0.138 |
ROA | 0.022 |
SkinSen | 0.252 |
Carcinogencity | 0.092 |
EI | 0.996 |
Respiratory | 0.957 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.916172 |