Chemoinformaics analysis of 10-Hydroxyaloin A
Molecular Weight | 434.397 | nRot | 3 |
Heavy Atom Molecular Weight | 412.221 | nRig | 23 |
Exact Molecular Weight | 434.121 | nRing | 4 |
Solubility: LogS | -2.344 | nHRing | 1 |
Solubility: LogP | -0.733 | 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 | 0.274 |
Synth | 4.306 |
Natural Product Likeliness | 2.155 |
NR-PPAR-gamma | 0.414 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.101 |
HIA | 0.967 |
CACO-2 | -6.022 |
MDCK | 0.000018 |
BBB | 0.398 |
PPB | 0.703006 |
VDSS | 1.373 |
FU | 0.410054 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.043 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.143 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.124 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.11 |
CL | 1.39 |
T12 | 0.249 |
hERG | 0.029 |
Ames | 0.678 |
ROA | 0.141 |
SkinSen | 0.081 |
Carcinogencity | 0.05 |
EI | 0.012 |
Respiratory | 0.048 |
NR-Aromatase | 0.831 |
Antiviral | Yes |
Prediction | 0.858116 |