Chemoinformaics analysis of 23,24-DIHYDROCUCURBITACIN D
Molecular Weight | 518.691 | nRot | 5 |
Heavy Atom Molecular Weight | 472.323 | nRig | 23 |
Exact Molecular Weight | 518.324 | nRing | 4 |
Solubility: LogS | -3.883 | nHRing | 0 |
Solubility: LogP | 2.117 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 86.3865 |
nHD | 4 | BPOL | 48.7515 |
QED | 0.411 |
Synth | 5.369 |
Natural Product Likeliness | 2.937 |
NR-PPAR-gamma | 0.028 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.561 |
Pgp-sub | 0.045 |
HIA | 0.264 |
CACO-2 | -5.114 |
MDCK | 0.0000131 |
BBB | 0.962 |
PPB | 0.65371 |
VDSS | 0.587 |
FU | 0.223632 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.288 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.889 |
CYP2c9-inh | 0.028 |
CYP2c9-sub | 0.494 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.136 |
CYP3a4-inh | 0.589 |
CYP3a4-sub | 0.219 |
CL | 5.228 |
T12 | 0.356 |
hERG | 0.001 |
Ames | 0.042 |
ROA | 0.963 |
SkinSen | 0.01 |
Carcinogencity | 0.31 |
EI | 0.013 |
Respiratory | 0.934 |
NR-Aromatase | 0.87 |
Antiviral | Yes |
Prediction | 0.680843 |