Chemoinformaics analysis of Dicentrinone
Molecular Weight | 335.315 | nRot | 2 |
Heavy Atom Molecular Weight | 322.211 | nRig | 25 |
Exact Molecular Weight | 335.079 | nRing | 5 |
Solubility: LogS | -6.438 | nHRing | 2 |
Solubility: LogP | 3.501 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 45.5083 |
nHD | 0 | BPOL | 21.9937 |
QED | 0.56 |
Synth | 2.656 |
Natural Product Likeliness | 1.127 |
NR-PPAR-gamma | 0.074 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.435 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.938 |
MDCK | 0.0000314 |
BBB | 0.13 |
PPB | 0.924789 |
VDSS | 0.783 |
FU | 0.0309314 |
CYP1A2-inh | 0.869 |
CYP1A2-sub | 0.887 |
CYP2c19-inh | 0.854 |
CYP2c19-sub | 0.381 |
CYP2c9-inh | 0.662 |
CYP2c9-sub | 0.908 |
CYP2d6-inh | 0.233 |
CYP2d6-sub | 0.878 |
CYP3a4-inh | 0.826 |
CYP3a4-sub | 0.218 |
CL | 11.563 |
T12 | 0.28 |
hERG | 0.032 |
Ames | 0.809 |
ROA | 0.05 |
SkinSen | 0.039 |
Carcinogencity | 0.94 |
EI | 0.043 |
Respiratory | 0.907 |
NR-Aromatase | 0.623 |
Antiviral | Yes |
Prediction | 0.718668 |