Chemoinformaics analysis of isoalangimarine (benzopyrido-quinolizidines)
Molecular Weight | 320.348 | nRot | 2 |
Heavy Atom Molecular Weight | 304.22 | nRig | 23 |
Exact Molecular Weight | 320.116 | nRing | 4 |
Solubility: LogS | -4 | nHRing | 3 |
Solubility: LogP | 3.171 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 16 |
No. of Oxygen atom | 3 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 47.0047 |
nHD | 1 | BPOL | 21.5053 |
QED | 0.788 |
Synth | 2.9 |
Natural Product Likeliness | 1.004 |
NR-PPAR-gamma | 0.724 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.429 |
Pgp-sub | 0.069 |
HIA | 0.004 |
CACO-2 | -4.933 |
MDCK | 0.0000181 |
BBB | 0.417 |
PPB | 0.945264 |
VDSS | 1.351 |
FU | 0.0540551 |
CYP1A2-inh | 0.979 |
CYP1A2-sub | 0.896 |
CYP2c19-inh | 0.757 |
CYP2c19-sub | 0.244 |
CYP2c9-inh | 0.75 |
CYP2c9-sub | 0.89 |
CYP2d6-inh | 0.711 |
CYP2d6-sub | 0.919 |
CYP3a4-inh | 0.896 |
CYP3a4-sub | 0.496 |
CL | 10.154 |
T12 | 0.338 |
hERG | 0.476 |
Ames | 0.934 |
ROA | 0.185 |
SkinSen | 0.85 |
Carcinogencity | 0.78 |
EI | 0.254 |
Respiratory | 0.908 |
NR-Aromatase | 0.889 |
Antiviral | Yes |
Prediction | 0.85615 |