Chemoinformaics analysis of Benzothiazolone
Molecular Weight | 151.19 | nRot | 0 |
Heavy Atom Molecular Weight | 146.15 | nRig | 11 |
Exact Molecular Weight | 151.009 | nRing | 2 |
Solubility: LogS | -2.318 | nHRing | 1 |
Solubility: LogP | 1.868 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 15 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | 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 | 1 | No. of Arom Bond | 10 |
nHA | 2 | APOL | 19.826 |
nHD | 1 | BPOL | 8.91403 |
QED | 0.609 |
Synth | 2.105 |
Natural Product Likeliness | -1.29 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.011 |
CACO-2 | -4.387 |
MDCK | 0.0000313 |
BBB | 0.751 |
PPB | 0.302081 |
VDSS | 0.584 |
FU | 0.413945 |
CYP1A2-inh | 0.982 |
CYP1A2-sub | 0.779 |
CYP2c19-inh | 0.893 |
CYP2c19-sub | 0.123 |
CYP2c9-inh | 0.429 |
CYP2c9-sub | 0.163 |
CYP2d6-inh | 0.05 |
CYP2d6-sub | 0.101 |
CYP3a4-inh | 0.191 |
CYP3a4-sub | 0.387 |
CL | 8.331 |
T12 | 0.549 |
hERG | 0.017 |
Ames | 0.079 |
ROA | 0.11 |
SkinSen | 0.408 |
Carcinogencity | 0.868 |
EI | 0.989 |
Respiratory | 0.037 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.704435 |