Chemoinformaics analysis of Cucurbitacin q1
Molecular Weight | 560.728 | nRot | 5 |
Heavy Atom Molecular Weight | 512.344 | nRig | 1 |
Exact Molecular Weight | 560.335 | nRing | 4 |
Solubility: LogS | -0.606 | nHRing | 0 |
Solubility: LogP | 1.382 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 88 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 91.8621 |
nHD | 4 | BPOL | 52.4939 |
QED | 0.567 |
Synth | 1.952 |
Natural Product Likeliness | 0.835 |
NR-PPAR-gamma | 0.037 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.685 |
MDCK | 0.0000982 |
BBB | 0.946 |
PPB | 0.403348 |
VDSS | 0.257 |
FU | 0.646672 |
CYP1A2-inh | 0.03 |
CYP1A2-sub | 0.095 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.472 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.961 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.145 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.078 |
CL | 8.96 |
T12 | 0.807 |
hERG | 0.006 |
Ames | 0.009 |
ROA | 0.32 |
SkinSen | 0.292 |
Carcinogencity | 0.076 |
EI | 0.993 |
Respiratory | 0.049 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.745335 |