Chemoinformaics analysis of C 6-ALPHA-SENECIOYLOXYCHAPARRINONE
Molecular Weight | 518.559 | nRot | 3 |
Heavy Atom Molecular Weight | 484.287 | nRig | 28 |
Exact Molecular Weight | 518.215 | nRing | 5 |
Solubility: LogS | -4.301 | nHRing | 2 |
Solubility: LogP | 2.262 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 75.781 |
nHD | 2 | BPOL | 44.525 |
QED | 0.318 |
Synth | 6.628 |
Natural Product Likeliness | 3.45 |
NR-PPAR-gamma | 0.697 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.997 |
HIA | 0.917 |
CACO-2 | -5.273 |
MDCK | 0.000103906 |
BBB | 0.951 |
PPB | 0.58192 |
VDSS | 1.485 |
FU | 0.29479 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.124 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.617 |
CYP2c9-inh | 0.052 |
CYP2c9-sub | 0.046 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.111 |
CYP3a4-inh | 0.353 |
CYP3a4-sub | 0.335 |
CL | 2.71 |
T12 | 0.051 |
hERG | 0.001 |
Ames | 0.028 |
ROA | 0.256 |
SkinSen | 0.049 |
Carcinogencity | 0.02 |
EI | 0.007 |
Respiratory | 0.914 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.828158 |