Chemoinformaics analysis of Sumatrol
Molecular Weight | 410.422 | nRot | 3 |
Heavy Atom Molecular Weight | 388.246 | nRig | 27 |
Exact Molecular Weight | 410.137 | nRing | 5 |
Solubility: LogS | -5.536 | nHRing | 3 |
Solubility: LogP | 4.569 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 58.6934 |
nHD | 1 | BPOL | 31.6186 |
QED | 0.777 |
Synth | 3.999 |
Natural Product Likeliness | 2.217 |
NR-PPAR-gamma | 0.789 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.429 |
Pgp-sub | 0.003 |
HIA | 0.017 |
CACO-2 | -4.824 |
MDCK | 0.0000236 |
BBB | 0.027 |
PPB | 0.959195 |
VDSS | 0.723 |
FU | 0.0447973 |
CYP1A2-inh | 0.121 |
CYP1A2-sub | 0.789 |
CYP2c19-inh | 0.779 |
CYP2c19-sub | 0.806 |
CYP2c9-inh | 0.823 |
CYP2c9-sub | 0.911 |
CYP2d6-inh | 0.638 |
CYP2d6-sub | 0.87 |
CYP3a4-inh | 0.851 |
CYP3a4-sub | 0.514 |
CL | 8.399 |
T12 | 0.091 |
hERG | 0.054 |
Ames | 0.187 |
ROA | 0.898 |
SkinSen | 0.613 |
Carcinogencity | 0.152 |
EI | 0.352 |
Respiratory | 0.756 |
NR-Aromatase | 0.646 |
Antiviral | Yes |
Prediction | 0.717036 |