Chemoinformaics analysis of 1-propanethiol
Molecular Weight | 76.164 | nRot | 1 |
Heavy Atom Molecular Weight | 68.1 | nRig | 0 |
Exact Molecular Weight | 76.0347 | nRing | 0 |
Solubility: LogS | -1.662 | nHRing | 0 |
Solubility: LogP | 1.805 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 12 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 4 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 3 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 13.2443 |
nHD | 1 | BPOL | 10.4857 |
QED | 0.447 |
Synth | 2.711 |
Natural Product Likeliness | -0.187 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.021 |
CACO-2 | -4.356 |
MDCK | 0.000017 |
BBB | 0.203 |
PPB | 0.882906 |
VDSS | 2.203 |
FU | 0.188814 |
CYP1A2-inh | 0.605 |
CYP1A2-sub | 0.879 |
CYP2c19-inh | 0.052 |
CYP2c19-sub | 0.86 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.67 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.728 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.189 |
CL | 12.432 |
T12 | 0.779 |
hERG | 0.005 |
Ames | 0.367 |
ROA | 0.237 |
SkinSen | 0.548 |
Carcinogencity | 0.606 |
EI | 0.996 |
Respiratory | 0.857 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.954861 |