Chemoinformaics analysis of 4,21-Dehydrogeissoschizine
Molecular Weight | 351.426 | nRot | 2 |
Heavy Atom Molecular Weight | 328.242 | nRig | 12 |
Exact Molecular Weight | 351.17 | nRing | 4 |
Solubility: LogS | -0.492 | nHRing | 3 |
Solubility: LogP | 0.239 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 3 | No. of Arom Bond | 10 |
nHA | 3 | APOL | 55.0122 |
nHD | 2 | BPOL | 27.9578 |
QED | 0.745 |
Synth | 3.881 |
Natural Product Likeliness | 0.926 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.101 |
Pgp-sub | 0.157 |
HIA | 0.399 |
CACO-2 | -4.931 |
MDCK | 0.00000527 |
BBB | 0.572 |
PPB | 0.264437 |
VDSS | 1.308 |
FU | 0.827703 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.075 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.962 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.054 |
CYP2d6-inh | 0.543 |
CYP2d6-sub | 0.905 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.736 |
CL | 11.613 |
T12 | 0.734 |
hERG | 0.096 |
Ames | 0.119 |
ROA | 0.05 |
SkinSen | 0.732 |
Carcinogencity | 0.473 |
EI | 0.019 |
Respiratory | 0.948 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.66832 |