Chemoinformaics analysis of BUTYL SULFIDE
Molecular Weight | 146.299 | nRot | 6 |
Heavy Atom Molecular Weight | 128.155 | nRig | 0 |
Exact Molecular Weight | 146.113 | nRing | 0 |
Solubility: LogS | -3.565 | nHRing | 0 |
Solubility: LogP | 3.921 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 28.2623 |
nHD | 0 | BPOL | 20.5177 |
QED | 0.518 |
Synth | 2.056 |
Natural Product Likeliness | -0.628 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.006 |
HIA | 0.003 |
CACO-2 | -4.476 |
MDCK | 0.0000268 |
BBB | 0.815 |
PPB | 0.934696 |
VDSS | 1.559 |
FU | 0.08068 |
CYP1A2-inh | 0.965 |
CYP1A2-sub | 0.875 |
CYP2c19-inh | 0.452 |
CYP2c19-sub | 0.835 |
CYP2c9-inh | 0.19 |
CYP2c9-sub | 0.787 |
CYP2d6-inh | 0.063 |
CYP2d6-sub | 0.697 |
CYP3a4-inh | 0.057 |
CYP3a4-sub | 0.181 |
CL | 10.649 |
T12 | 0.732 |
hERG | 0.045 |
Ames | 0.005 |
ROA | 0.027 |
SkinSen | 0.808 |
Carcinogencity | 0.484 |
EI | 0.992 |
Respiratory | 0.171 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.94517 |