Chemoinformaics analysis of Adenostemmoic acid C
Molecular Weight | 368.47 | nRot | 2 |
Heavy Atom Molecular Weight | 336.214 | nRig | 20 |
Exact Molecular Weight | 368.22 | nRing | 4 |
Solubility: LogS | -2.901 | nHRing | 0 |
Solubility: LogP | 1.202 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 32 | 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 | 6 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 59.5494 |
nHD | 5 | BPOL | 32.9706 |
QED | 0.499 |
Synth | 6.031 |
Natural Product Likeliness | 3.078 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.214 |
Pgp-sub | 0.685 |
HIA | 0.459 |
CACO-2 | -5.538 |
MDCK | 0.0000751 |
BBB | 0.441 |
PPB | 0.410285 |
VDSS | 0.338 |
FU | 0.384166 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.555 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.272 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.056 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.109 |
CYP3a4-inh | 0.114 |
CYP3a4-sub | 0.04 |
CL | 1.803 |
T12 | 0.612 |
hERG | 0.059 |
Ames | 0.023 |
ROA | 0.837 |
SkinSen | 0.842 |
Carcinogencity | 0.716 |
EI | 0.216 |
Respiratory | 0.976 |
NR-Aromatase | 0.244 |
Antiviral | Yes |
Prediction | 0.595009 |