Chemoinformaics analysis of 1-N-methylalbonoursin
Molecular Weight | 270.332 | nRot | 2 |
Heavy Atom Molecular Weight | 252.188 | nRig | 16 |
Exact Molecular Weight | 270.137 | nRing | 2 |
Solubility: LogS | -3.73 | nHRing | 1 |
Solubility: LogP | 2.677 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 42.5263 |
nHD | 1 | BPOL | 22.0737 |
QED | 0.855 |
Synth | 2.814 |
Natural Product Likeliness | 0.803 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.049 |
HIA | 0.011 |
CACO-2 | -4.675 |
MDCK | 0.0000264 |
BBB | 0.186 |
PPB | 0.964391 |
VDSS | 0.517 |
FU | 0.0133504 |
CYP1A2-inh | 0.947 |
CYP1A2-sub | 0.898 |
CYP2c19-inh | 0.385 |
CYP2c19-sub | 0.526 |
CYP2c9-inh | 0.351 |
CYP2c9-sub | 0.41 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.099 |
CYP3a4-inh | 0.168 |
CYP3a4-sub | 0.488 |
CL | 8.039 |
T12 | 0.561 |
hERG | 0.009 |
Ames | 0.134 |
ROA | 0.046 |
SkinSen | 0.054 |
Carcinogencity | 0.902 |
EI | 0.15 |
Respiratory | 0.817 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.716401 |