Chemoinformaics analysis of sulphur
Molecular Weight | 426.513 | nRot | 3 |
Heavy Atom Molecular Weight | 396.273 | nRig | 1 |
Exact Molecular Weight | 426.215 | nRing | 5 |
Solubility: LogS | -6.829 | nHRing | 3 |
Solubility: LogP | 9.188 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 66.2938 |
nHD | 1 | BPOL | 38.7242 |
QED | 0.164 |
Synth | 1.764 |
Natural Product Likeliness | 0.603 |
NR-PPAR-gamma | 0.377 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -5.112 |
MDCK | 0.00000732 |
BBB | 0.075 |
PPB | 0.982389 |
VDSS | 4.158 |
FU | 0.0107422 |
CYP1A2-inh | 0.09 |
CYP1A2-sub | 0.164 |
CYP2c19-inh | 0.224 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.059 |
CYP2c9-sub | 0.96 |
CYP2d6-inh | 0.499 |
CYP2d6-sub | 0.059 |
CYP3a4-inh | 0.198 |
CYP3a4-sub | 0.024 |
CL | 3.833 |
T12 | 0.052 |
hERG | 0.527 |
Ames | 0.015 |
ROA | 0.012 |
SkinSen | 0.983 |
Carcinogencity | 0.055 |
EI | 0.931 |
Respiratory | 0.961 |
NR-Aromatase | 0.145 |
Antiviral | Yes |
Prediction | 0.808012 |