Chemoinformaics analysis of 5-METHYLSULFANYLPENTANENITRILE
Molecular Weight | 129.228 | nRot | 4 |
Heavy Atom Molecular Weight | 118.14 | nRig | 1 |
Exact Molecular Weight | 129.061 | nRing | 0 |
Solubility: LogS | -2.316 | nHRing | 0 |
Solubility: LogP | 1.244 | 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 | 2 | 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 | 6 | 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 | 21.3547 |
nHD | 0 | BPOL | 14.0653 |
QED | 0.542 |
Synth | 2.526 |
Natural Product Likeliness | -0.866 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.01 |
HIA | 0.004 |
CACO-2 | -4.553 |
MDCK | 0.0000323 |
BBB | 0.996 |
PPB | 0.485775 |
VDSS | 1.088 |
FU | 0.600326 |
CYP1A2-inh | 0.881 |
CYP1A2-sub | 0.886 |
CYP2c19-inh | 0.1 |
CYP2c19-sub | 0.119 |
CYP2c9-inh | 0.03 |
CYP2c9-sub | 0.526 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.129 |
CYP3a4-inh | 0.024 |
CYP3a4-sub | 0.258 |
CL | 8.982 |
T12 | 0.887 |
hERG | 0.009 |
Ames | 0.023 |
ROA | 0.38 |
SkinSen | 0.671 |
Carcinogencity | 0.863 |
EI | 0.993 |
Respiratory | 0.969 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.939354 |