Chemoinformaics analysis of Ditiocarb
Molecular Weight | 149.284 | nRot | 2 |
Heavy Atom Molecular Weight | 138.196 | nRig | 1 |
Exact Molecular Weight | 149.033 | nRing | 0 |
Solubility: LogS | -1.482 | nHRing | 0 |
Solubility: LogP | 1.367 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 22.5847 |
nHD | 1 | BPOL | 16.4353 |
QED | 0.468 |
Synth | 2.708 |
Natural Product Likeliness | -1.376 |
NR-PPAR-gamma | 0.976 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -4.45 |
MDCK | 0.0000162 |
BBB | 0.936 |
PPB | 0.22697 |
VDSS | 1.094 |
FU | 0.735692 |
CYP1A2-inh | 0.53 |
CYP1A2-sub | 0.623 |
CYP2c19-inh | 0.285 |
CYP2c19-sub | 0.356 |
CYP2c9-inh | 0.063 |
CYP2c9-sub | 0.422 |
CYP2d6-inh | 0.038 |
CYP2d6-sub | 0.308 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.114 |
CL | 9.447 |
T12 | 0.902 |
hERG | 0.003 |
Ames | 0.037 |
ROA | 0.071 |
SkinSen | 0.775 |
Carcinogencity | 0.058 |
EI | 0.988 |
Respiratory | 0.605 |
NR-Aromatase | 0.929 |
Antiviral | No |
Prediction | 0.956058 |