Chemoinformaics analysis of MALVIDIN
Molecular Weight | 331.3 | nRot | 3 |
Heavy Atom Molecular Weight | 316.18 | nRig | 17 |
Exact Molecular Weight | 331.081 | nRing | 3 |
Solubility: LogS | -3.633 | nHRing | 1 |
Solubility: LogP | 3.07 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 44.0059 |
nHD | 4 | BPOL | 20.2561 |
QED | 0.545 |
Synth | 2.944 |
Natural Product Likeliness | 1.464 |
NR-PPAR-gamma | 0.96 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.012 |
Pgp-sub | 0.795 |
HIA | 0.038 |
CACO-2 | -5.159 |
MDCK | 0.00000979 |
BBB | 0.006 |
PPB | 0.931252 |
VDSS | 0.731 |
FU | 0.126619 |
CYP1A2-inh | 0.87 |
CYP1A2-sub | 0.878 |
CYP2c19-inh | 0.031 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.099 |
CYP2c9-sub | 0.745 |
CYP2d6-inh | 0.148 |
CYP2d6-sub | 0.518 |
CYP3a4-inh | 0.107 |
CYP3a4-sub | 0.112 |
CL | 11.093 |
T12 | 0.929 |
hERG | 0.173 |
Ames | 0.179 |
ROA | 0.068 |
SkinSen | 0.888 |
Carcinogencity | 0.032 |
EI | 0.919 |
Respiratory | 0.399 |
NR-Aromatase | 0.901 |
Antiviral | Yes |
Prediction | 0.844785 |