Chemoinformaics analysis of 1,3-BENZOTHIAZOLE
Molecular Weight | 135.191 | nRot | 0 |
Heavy Atom Molecular Weight | 130.151 | nRig | 19 |
Exact Molecular Weight | 135.014 | nRing | 2 |
Solubility: LogS | -3.287 | nHRing | 1 |
Solubility: LogP | 0.831 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 14 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 5 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 9 |
No. of Oxygen atom | 0 | No. of Arom Bond | 10 |
nHA | 2 | APOL | 19.024 |
nHD | 0 | BPOL | 8.61604 |
QED | 0.373 |
Synth | 3.537 |
Natural Product Likeliness | 1.22 |
NR-PPAR-gamma | 0.032 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.042 |
HIA | 0.888 |
CACO-2 | -5.842 |
MDCK | 0.0000261 |
BBB | 0.715 |
PPB | 0.696233 |
VDSS | 0.576 |
FU | 0.129209 |
CYP1A2-inh | 0.062 |
CYP1A2-sub | 0.069 |
CYP2c19-inh | 0.053 |
CYP2c19-sub | 0.189 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.833 |
CYP2d6-inh | 0.125 |
CYP2d6-sub | 0.868 |
CYP3a4-inh | 0.033 |
CYP3a4-sub | 0.132 |
CL | 7.697 |
T12 | 0.474 |
hERG | 0.104 |
Ames | 0.438 |
ROA | 0.07 |
SkinSen | 0.042 |
Carcinogencity | 0.713 |
EI | 0.011 |
Respiratory | 0.016 |
NR-Aromatase | 0.418 |
Antiviral | No |
Prediction | 0.786629 |