Chemoinformaics analysis of SWIETENIN C
Molecular Weight | 556.652 | nRot | 5 |
Heavy Atom Molecular Weight | 516.332 | nRig | 29 |
Exact Molecular Weight | 556.267 | nRing | 5 |
Solubility: LogS | -4.519 | nHRing | 2 |
Solubility: LogP | 3.735 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 80 | 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 | 40 | 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 | 85.6597 |
nHD | 1 | BPOL | 50.5443 |
QED | 0.419 |
Synth | 6.037 |
Natural Product Likeliness | 2.205 |
NR-PPAR-gamma | 0.038 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.004 |
HIA | 0.009 |
CACO-2 | -5.091 |
MDCK | 0.0000477 |
BBB | 0.61 |
PPB | 0.883959 |
VDSS | 1.258 |
FU | 0.0903963 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.177 |
CYP2c19-inh | 0.219 |
CYP2c19-sub | 0.643 |
CYP2c9-inh | 0.461 |
CYP2c9-sub | 0.057 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.157 |
CYP3a4-inh | 0.668 |
CYP3a4-sub | 0.656 |
CL | 11.652 |
T12 | 0.025 |
hERG | 0.026 |
Ames | 0.035 |
ROA | 0.916 |
SkinSen | 0.045 |
Carcinogencity | 0.056 |
EI | 0.005 |
Respiratory | 0.963 |
NR-Aromatase | 0.246 |
Antiviral | Yes |
Prediction | 0.788128 |