Chemoinformaics analysis of 2-Methylbenzo[b]thiophene
Molecular Weight | 148.23 | nRot | 0 |
Heavy Atom Molecular Weight | 140.166 | nRig | 10 |
Exact Molecular Weight | 148.035 | nRing | 2 |
Solubility: LogS | -4.012 | nHRing | 1 |
Solubility: LogP | 3.612 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | 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 | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 9 |
No. of Oxygen atom | 0 | No. of Arom Bond | 10 |
nHA | 1 | APOL | 23.2643 |
nHD | 0 | BPOL | 10.4857 |
QED | 0.538 |
Synth | 1.822 |
Natural Product Likeliness | -1.595 |
NR-PPAR-gamma | 0.043 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.003 |
HIA | 0.003 |
CACO-2 | -4.271 |
MDCK | 0.0000159 |
BBB | 0.574 |
PPB | 0.964208 |
VDSS | 2.59 |
FU | 0.0241843 |
CYP1A2-inh | 0.989 |
CYP1A2-sub | 0.849 |
CYP2c19-inh | 0.934 |
CYP2c19-sub | 0.402 |
CYP2c9-inh | 0.477 |
CYP2c9-sub | 0.822 |
CYP2d6-inh | 0.39 |
CYP2d6-sub | 0.895 |
CYP3a4-inh | 0.095 |
CYP3a4-sub | 0.318 |
CL | 9.518 |
T12 | 0.158 |
hERG | 0.024 |
Ames | 0.174 |
ROA | 0.042 |
SkinSen | 0.671 |
Carcinogencity | 0.779 |
EI | 0.995 |
Respiratory | 0.438 |
NR-Aromatase | 0.017 |
Antiviral | No |
Prediction | 0.849133 |