Chemoinformaics analysis of Chaparrinone
Molecular Weight | 378.421 | nRot | 0 |
Heavy Atom Molecular Weight | 352.213 | nRig | 26 |
Exact Molecular Weight | 378.168 | nRing | 5 |
Solubility: LogS | -4.192 | nHRing | 2 |
Solubility: LogP | 1.43 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 56.3506 |
nHD | 3 | BPOL | 31.2914 |
QED | 0.465 |
Synth | 6.514 |
Natural Product Likeliness | 3.247 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.838 |
Pgp-sub | 0.214 |
HIA | 0.01 |
CACO-2 | -5.285 |
MDCK | 0.0000344 |
BBB | 0.913 |
PPB | 0.446248 |
VDSS | 0.644 |
FU | 0.589898 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.937 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.652 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.038 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.132 |
CYP3a4-inh | 0.103 |
CYP3a4-sub | 0.233 |
CL | 2.921 |
T12 | 0.515 |
hERG | 0.038 |
Ames | 0.045 |
ROA | 0.782 |
SkinSen | 0.29 |
Carcinogencity | 0.488 |
EI | 0.022 |
Respiratory | 0.949 |
NR-Aromatase | 0.653 |
Antiviral | Yes |
Prediction | 0.591326 |