Chemoinformaics analysis of Adenostemmoic acid E
Molecular Weight | 382.453 | nRot | 2 |
Heavy Atom Molecular Weight | 352.213 | nRig | 21 |
Exact Molecular Weight | 382.199 | nRing | 4 |
Solubility: LogS | -3.044 | nHRing | 0 |
Solubility: LogP | 0.9 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 59.0178 |
nHD | 5 | BPOL | 31.8322 |
QED | 0.468 |
Synth | 6.232 |
Natural Product Likeliness | 2.98 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.097 |
Pgp-sub | 0.727 |
HIA | 0.199 |
CACO-2 | -5.742 |
MDCK | 0.000120012 |
BBB | 0.657 |
PPB | 0.545413 |
VDSS | 0.34 |
FU | 0.412704 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.944 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.511 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.071 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.088 |
CYP3a4-inh | 0.096 |
CYP3a4-sub | 0.07 |
CL | 1.893 |
T12 | 0.697 |
hERG | 0.031 |
Ames | 0.46 |
ROA | 0.483 |
SkinSen | 0.448 |
Carcinogencity | 0.623 |
EI | 0.128 |
Respiratory | 0.963 |
NR-Aromatase | 0.891 |
Antiviral | Yes |
Prediction | 0.572172 |