Chemoinformaics analysis of Thienylethanal
Molecular Weight | 126.18 | nRot | 2 |
Heavy Atom Molecular Weight | 120.132 | nRig | 6 |
Exact Molecular Weight | 126.014 | nRing | 1 |
Solubility: LogS | -0.762 | nHRing | 1 |
Solubility: LogP | 0.875 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 14 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | 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 | 17.7228 |
nHD | 0 | BPOL | 9.34724 |
QED | 0.549 |
Synth | 2.616 |
Natural Product Likeliness | -1.213 |
NR-PPAR-gamma | 0.495 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -4.188 |
MDCK | 0.0000541 |
BBB | 0.774 |
PPB | 0.428806 |
VDSS | 1.193 |
FU | 0.650286 |
CYP1A2-inh | 0.801 |
CYP1A2-sub | 0.759 |
CYP2c19-inh | 0.26 |
CYP2c19-sub | 0.271 |
CYP2c9-inh | 0.03 |
CYP2c9-sub | 0.244 |
CYP2d6-inh | 0.856 |
CYP2d6-sub | 0.827 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.278 |
CL | 7.91 |
T12 | 0.676 |
hERG | 0.079 |
Ames | 0.914 |
ROA | 0.064 |
SkinSen | 0.956 |
Carcinogencity | 0.098 |
EI | 0.992 |
Respiratory | 0.978 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.913075 |