Chemoinformaics analysis of Isosandwicine
Molecular Weight | 326.44 | nRot | 1 |
Heavy Atom Molecular Weight | 300.232 | nRig | 24 |
Exact Molecular Weight | 326.199 | nRing | 7 |
Solubility: LogS | -3.665 | nHRing | 5 |
Solubility: LogP | 2.583 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 5 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 20 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 54.5406 |
nHD | 2 | BPOL | 29.5034 |
QED | 0.822 |
Synth | 6.381 |
Natural Product Likeliness | 2.375 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.03 |
Pgp-sub | 0.999 |
HIA | 0.947 |
CACO-2 | -5.041 |
MDCK | 0.0000436 |
BBB | 0.407 |
PPB | 0.688796 |
VDSS | 2.784 |
FU | 0.333399 |
CYP1A2-inh | 0.095 |
CYP1A2-sub | 0.092 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.733 |
CYP2c9-inh | 0.039 |
CYP2c9-sub | 0.166 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.838 |
CYP3a4-inh | 0.143 |
CYP3a4-sub | 0.754 |
CL | 11.903 |
T12 | 0.248 |
hERG | 0.135 |
Ames | 0.085 |
ROA | 0.888 |
SkinSen | 0.222 |
Carcinogencity | 0.423 |
EI | 0.01 |
Respiratory | 0.949 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.679802 |