Chemoinformaics analysis of 7-Hydroxyaloin
Molecular Weight | 434.397 | nRot | 3 |
Heavy Atom Molecular Weight | 412.221 | nRig | 25 |
Exact Molecular Weight | 434.121 | nRing | 4 |
Solubility: LogS | -1.86 | nHRing | 1 |
Solubility: LogP | 2.636 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 57.7594 |
nHD | 8 | BPOL | 24.6746 |
QED | 0.874 |
Synth | 3.119 |
Natural Product Likeliness | 1.366 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.072 |
Pgp-sub | 0.201 |
HIA | 0.002 |
CACO-2 | -5.013 |
MDCK | 0.0000285 |
BBB | 0.983 |
PPB | 0.952732 |
VDSS | 1.189 |
FU | 0.0413946 |
CYP1A2-inh | 0.925 |
CYP1A2-sub | 0.852 |
CYP2c19-inh | 0.747 |
CYP2c19-sub | 0.775 |
CYP2c9-inh | 0.031 |
CYP2c9-sub | 0.539 |
CYP2d6-inh | 0.98 |
CYP2d6-sub | 0.925 |
CYP3a4-inh | 0.835 |
CYP3a4-sub | 0.872 |
CL | 20.025 |
T12 | 0.516 |
hERG | 0.201 |
Ames | 0.566 |
ROA | 0.603 |
SkinSen | 0.617 |
Carcinogencity | 0.886 |
EI | 0.019 |
Respiratory | 0.868 |
NR-Aromatase | 0.074 |
Antiviral | Yes |
Prediction | 0.847548 |