Chemoinformaics analysis of CAMPEST-4-EN-3,6-DIONE
Molecular Weight | 412.658 | nRot | 5 |
Heavy Atom Molecular Weight | 368.306 | nRig | 22 |
Exact Molecular Weight | 412.334 | nRing | 4 |
Solubility: LogS | -5.921 | nHRing | 0 |
Solubility: LogP | 5.768 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 77.7029 |
nHD | 0 | BPOL | 45.8771 |
QED | 0.449 |
Synth | 4.734 |
Natural Product Likeliness | 2.706 |
NR-PPAR-gamma | 0.842 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.72 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.955 |
MDCK | 0.00000956 |
BBB | 0.944 |
PPB | 0.973998 |
VDSS | 1.417 |
FU | 0.0142982 |
CYP1A2-inh | 0.039 |
CYP1A2-sub | 0.54 |
CYP2c19-inh | 0.103 |
CYP2c19-sub | 0.941 |
CYP2c9-inh | 0.14 |
CYP2c9-sub | 0.328 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.642 |
CYP3a4-inh | 0.363 |
CYP3a4-sub | 0.787 |
CL | 17.516 |
T12 | 0.07 |
hERG | 0.015 |
Ames | 0.016 |
ROA | 0.565 |
SkinSen | 0.045 |
Carcinogencity | 0.064 |
EI | 0.015 |
Respiratory | 0.948 |
NR-Aromatase | 0.113 |
Antiviral | No |
Prediction | 0.658491 |