Chemoinformaics analysis of 10-Methylstrictosidine
Molecular Weight | 544.601 | nRot | 7 |
Heavy Atom Molecular Weight | 508.313 | nRig | 33 |
Exact Molecular Weight | 544.242 | nRing | 5 |
Solubility: LogS | -3.243 | nHRing | 4 |
Solubility: LogP | 2.212 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 28 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 9 | No. of Arom Bond | 10 |
nHA | 10 | APOL | 80.1825 |
nHD | 6 | BPOL | 45.0675 |
QED | 0.106 |
Synth | 5.964 |
Natural Product Likeliness | 2.668 |
NR-PPAR-gamma | 0.415 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.961 |
Pgp-sub | 0.008 |
HIA | 0.97 |
CACO-2 | -5.359 |
MDCK | 0.0000836 |
BBB | 0.122 |
PPB | 0.818414 |
VDSS | 0.343 |
FU | 0.0943938 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.089 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.557 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.128 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.132 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.06 |
CL | 0.98 |
T12 | 0.052 |
hERG | 0.003 |
Ames | 0.088 |
ROA | 0.527 |
SkinSen | 0.002 |
Carcinogencity | 0.023 |
EI | 0.002 |
Respiratory | 0.532 |
NR-Aromatase | 0.875 |
Antiviral | Yes |
Prediction | 0.866061 |