Chemoinformaics analysis of syriacusin-b
Molecular Weight | 359.381 | nRot | 2 |
Heavy Atom Molecular Weight | 342.245 | nRig | 11 |
Exact Molecular Weight | 359.116 | nRing | 5 |
Solubility: LogS | -3.239 | nHRing | 2 |
Solubility: LogP | 4.404 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 3 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 20 |
No. of Oxygen atom | 4 | No. of Arom Bond | 22 |
nHA | 4 | APOL | 52.3835 |
nHD | 2 | BPOL | 21.9645 |
QED | 0.667 |
Synth | 4.601 |
Natural Product Likeliness | 3.319 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.344 |
MDCK | 0.0000155 |
BBB | 0.834 |
PPB | 0.955212 |
VDSS | 1.574 |
FU | 0.0474014 |
CYP1A2-inh | 0.119 |
CYP1A2-sub | 0.252 |
CYP2c19-inh | 0.113 |
CYP2c19-sub | 0.877 |
CYP2c9-inh | 0.187 |
CYP2c9-sub | 0.546 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.238 |
CYP3a4-inh | 0.157 |
CYP3a4-sub | 0.213 |
CL | 9.374 |
T12 | 0.165 |
hERG | 0.01 |
Ames | 0.004 |
ROA | 0.027 |
SkinSen | 0.12 |
Carcinogencity | 0.246 |
EI | 0.844 |
Respiratory | 0.122 |
NR-Aromatase | 0.015 |
Antiviral | Yes |
Prediction | 0.697013 |