Chemoinformaics analysis of Diallyl disulfide
Molecular Weight | 146.28 | nRot | 5 |
Heavy Atom Molecular Weight | 136.2 | nRig | 2 |
Exact Molecular Weight | 146.022 | nRing | 0 |
Solubility: LogS | -3.508 | nHRing | 0 |
Solubility: LogP | 2.452 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 22.4879 |
nHD | 0 | BPOL | 12.4921 |
QED | 0.332 |
Synth | 3.936 |
Natural Product Likeliness | 0.884 |
NR-PPAR-gamma | 0.164 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.031 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.442 |
MDCK | 0.0000246 |
BBB | 0.799 |
PPB | 0.775351 |
VDSS | 1.169 |
FU | 0.0343154 |
CYP1A2-inh | 0.848 |
CYP1A2-sub | 0.853 |
CYP2c19-inh | 0.78 |
CYP2c19-sub | 0.836 |
CYP2c9-inh | 0.269 |
CYP2c9-sub | 0.856 |
CYP2d6-inh | 0.268 |
CYP2d6-sub | 0.924 |
CYP3a4-inh | 0.712 |
CYP3a4-sub | 0.361 |
CL | 13.817 |
T12 | 0.503 |
hERG | 0.008 |
Ames | 0.592 |
ROA | 0.136 |
SkinSen | 0.956 |
Carcinogencity | 0.227 |
EI | 0.996 |
Respiratory | 0.493 |
NR-Aromatase | 0.015 |
Antiviral | No |
Prediction | 0.945276 |