Chemoinformaics analysis of RHODANIDES
Molecular Weight | 58.085 | nRot | 0 |
Heavy Atom Molecular Weight | 58.085 | nRig | 1 |
Exact Molecular Weight | 57.9757 | nRing | 0 |
Solubility: LogS | 0.18 | nHRing | 0 |
Solubility: LogP | 0.16 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 3 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 3 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 0 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 1 | 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 | 2 | APOL | 5.67 |
nHD | 0 | BPOL | 1.8 |
QED | 0.317 |
Synth | 3.891 |
Natural Product Likeliness | -1.161 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.012 |
CACO-2 | -4.722 |
MDCK | 0.0000672 |
BBB | 0.773 |
PPB | 0.383319 |
VDSS | 0.952 |
FU | 0.728876 |
CYP1A2-inh | 0.299 |
CYP1A2-sub | 0.742 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.194 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.118 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.21 |
CL | 8.59 |
T12 | 0.907 |
hERG | 0.004 |
Ames | 0.015 |
ROA | 0.969 |
SkinSen | 0.927 |
Carcinogencity | 0.502 |
EI | 0.995 |
Respiratory | 0.991 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.932 |