Chemoinformaics analysis of Aloesaponarin I
Molecular Weight | 312.277 | nRot | 1 |
Heavy Atom Molecular Weight | 300.181 | nRig | 19 |
Exact Molecular Weight | 312.063 | nRing | 3 |
Solubility: LogS | -6.15 | nHRing | 0 |
Solubility: LogP | 3.952 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | 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 | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 41.2035 |
nHD | 2 | BPOL | 16.3785 |
QED | 0.666 |
Synth | 2.422 |
Natural Product Likeliness | 1.159 |
NR-PPAR-gamma | 0.805 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.128 |
Pgp-sub | 0.001 |
HIA | 0.135 |
CACO-2 | -5.077 |
MDCK | 0.0000193 |
BBB | 0.094 |
PPB | 0.989631 |
VDSS | 0.431 |
FU | 0.0157226 |
CYP1A2-inh | 0.948 |
CYP1A2-sub | 0.627 |
CYP2c19-inh | 0.223 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.686 |
CYP2c9-sub | 0.452 |
CYP2d6-inh | 0.322 |
CYP2d6-sub | 0.176 |
CYP3a4-inh | 0.636 |
CYP3a4-sub | 0.129 |
CL | 6.389 |
T12 | 0.105 |
hERG | 0.017 |
Ames | 0.892 |
ROA | 0.042 |
SkinSen | 0.348 |
Carcinogencity | 0.555 |
EI | 0.961 |
Respiratory | 0.038 |
NR-Aromatase | 0.168 |
Antiviral | Yes |
Prediction | 0.822991 |