Chemoinformaics analysis of SWIETENIN D
Molecular Weight | 554.636 | nRot | 5 |
Heavy Atom Molecular Weight | 516.332 | nRig | 30 |
Exact Molecular Weight | 554.252 | nRing | 5 |
Solubility: LogS | -3.903 | nHRing | 2 |
Solubility: LogP | 3.26 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 31 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 9 | No. of Arom Bond | 5 |
nHA | 9 | APOL | 84.3261 |
nHD | 1 | BPOL | 48.5379 |
QED | 0.314 |
Synth | 6.191 |
Natural Product Likeliness | 2.13 |
NR-PPAR-gamma | 0.917 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.038 |
HIA | 0.048 |
CACO-2 | -5.056 |
MDCK | 0.0000242 |
BBB | 0.129 |
PPB | 0.93774 |
VDSS | 3.628 |
FU | 0.0604789 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.211 |
CYP2c19-inh | 0.154 |
CYP2c19-sub | 0.233 |
CYP2c9-inh | 0.481 |
CYP2c9-sub | 0.044 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.115 |
CYP3a4-inh | 0.479 |
CYP3a4-sub | 0.517 |
CL | 9.822 |
T12 | 0.046 |
hERG | 0.146 |
Ames | 0.035 |
ROA | 0.977 |
SkinSen | 0.091 |
Carcinogencity | 0.085 |
EI | 0.012 |
Respiratory | 0.968 |
NR-Aromatase | 0.747 |
Antiviral | Yes |
Prediction | 0.795289 |