Chemoinformaics analysis of ETHYL SULFIDE
Molecular Weight | 90.191 | nRot | 2 |
Heavy Atom Molecular Weight | 80.111 | nRig | 0 |
Exact Molecular Weight | 90.0503 | nRing | 0 |
Solubility: LogS | -1.534 | nHRing | 0 |
Solubility: LogP | 2.017 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 15 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 5 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 4 | 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 | 16.2479 |
nHD | 0 | BPOL | 12.4921 |
QED | 0.498 |
Synth | 2.698 |
Natural Product Likeliness | -1.114 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.009 |
HIA | 0.006 |
CACO-2 | -4.454 |
MDCK | 0.0000312 |
BBB | 0.968 |
PPB | 0.683165 |
VDSS | 1.747 |
FU | 0.467586 |
CYP1A2-inh | 0.794 |
CYP1A2-sub | 0.892 |
CYP2c19-inh | 0.058 |
CYP2c19-sub | 0.889 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.626 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.821 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.33 |
CL | 11.247 |
T12 | 0.785 |
hERG | 0.014 |
Ames | 0.023 |
ROA | 0.074 |
SkinSen | 0.24 |
Carcinogencity | 0.799 |
EI | 0.991 |
Respiratory | 0.07 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.944376 |