Chemoinformaics analysis of Allyl-2-Propene-L-Thiosulfinate
Molecular Weight | 162.279 | nRot | 5 |
Heavy Atom Molecular Weight | 152.199 | nRig | 3 |
Exact Molecular Weight | 162.017 | nRing | 0 |
Solubility: LogS | -2.532 | nHRing | 0 |
Solubility: LogP | 2.287 | 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 | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 23.2899 |
nHD | 0 | BPOL | 14.2281 |
QED | 0.565 |
Synth | 4.957 |
Natural Product Likeliness | 0.751 |
NR-PPAR-gamma | 0.026 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.113 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.471 |
MDCK | 0.0000323 |
BBB | 0.262 |
PPB | 0.967673 |
VDSS | 1.146 |
FU | 0.0147555 |
CYP1A2-inh | 0.348 |
CYP1A2-sub | 0.737 |
CYP2c19-inh | 0.106 |
CYP2c19-sub | 0.843 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.81 |
CYP2d6-inh | 0.038 |
CYP2d6-sub | 0.889 |
CYP3a4-inh | 0.086 |
CYP3a4-sub | 0.321 |
CL | 8.785 |
T12 | 0.756 |
hERG | 0.003 |
Ames | 0.849 |
ROA | 0.807 |
SkinSen | 0.883 |
Carcinogencity | 0.925 |
EI | 0.979 |
Respiratory | 0.758 |
NR-Aromatase | 0.048 |
Antiviral | No |
Prediction | 0.973242 |