Chemoinformaics analysis of Allyl mercaptan
Molecular Weight | 74.148 | nRot | 1 |
Heavy Atom Molecular Weight | 68.1 | nRig | 1 |
Exact Molecular Weight | 74.019 | nRing | 0 |
Solubility: LogS | -1.413 | nHRing | 0 |
Solubility: LogP | 1.561 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 10 | 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 | 6 | 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 | 11.9108 |
nHD | 1 | BPOL | 8.47924 |
QED | 0.349 |
Synth | 3.777 |
Natural Product Likeliness | 0.156 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.529 |
MDCK | 0.0000165 |
BBB | 0.356 |
PPB | 0.809169 |
VDSS | 1.092 |
FU | 0.102487 |
CYP1A2-inh | 0.366 |
CYP1A2-sub | 0.62 |
CYP2c19-inh | 0.057 |
CYP2c19-sub | 0.678 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.707 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.875 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.241 |
CL | 12.424 |
T12 | 0.821 |
hERG | 0.003 |
Ames | 0.628 |
ROA | 0.875 |
SkinSen | 0.903 |
Carcinogencity | 0.533 |
EI | 0.996 |
Respiratory | 0.954 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.934361 |