Chemoinformaics analysis of SESALIN
Molecular Weight | 228.247 | nRot | 0 |
Heavy Atom Molecular Weight | 216.151 | nRig | 17 |
Exact Molecular Weight | 228.079 | nRing | 3 |
Solubility: LogS | -4.053 | nHRing | 2 |
Solubility: LogP | 3.08 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 3 | No. of Arom Bond | 11 |
nHA | 3 | APOL | 33.7875 |
nHD | 0 | BPOL | 16.3785 |
QED | 0.651 |
Synth | 2.75 |
Natural Product Likeliness | 2.374 |
NR-PPAR-gamma | 0.831 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.975 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.593 |
MDCK | 0.0000222 |
BBB | 0.044 |
PPB | 0.938811 |
VDSS | 0.772 |
FU | 0.0516467 |
CYP1A2-inh | 0.986 |
CYP1A2-sub | 0.819 |
CYP2c19-inh | 0.8 |
CYP2c19-sub | 0.306 |
CYP2c9-inh | 0.575 |
CYP2c9-sub | 0.782 |
CYP2d6-inh | 0.893 |
CYP2d6-sub | 0.745 |
CYP3a4-inh | 0.771 |
CYP3a4-sub | 0.275 |
CL | 9.217 |
T12 | 0.348 |
hERG | 0.036 |
Ames | 0.256 |
ROA | 0.523 |
SkinSen | 0.398 |
Carcinogencity | 0.922 |
EI | 0.132 |
Respiratory | 0.918 |
NR-Aromatase | 0.73 |
Antiviral | Yes |
Prediction | 0.637458 |