Chemoinformaics analysis of Delavine
Molecular Weight | 415.662 | nRot | 0 |
Heavy Atom Molecular Weight | 370.302 | nRig | 30 |
Exact Molecular Weight | 415.345 | nRing | 6 |
Solubility: LogS | -5.083 | nHRing | 2 |
Solubility: LogP | 5.7 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 45 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 77.7997 |
nHD | 2 | BPOL | 46.8543 |
QED | 0.609 |
Synth | 4.981 |
Natural Product Likeliness | 2.59 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.567 |
Pgp-sub | 0.999 |
HIA | 0.023 |
CACO-2 | -4.837 |
MDCK | 0.0000258 |
BBB | 0.176 |
PPB | 0.860034 |
VDSS | 1.89 |
FU | 0.0283948 |
CYP1A2-inh | 0.082 |
CYP1A2-sub | 0.297 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.908 |
CYP2c9-inh | 0.065 |
CYP2c9-sub | 0.07 |
CYP2d6-inh | 0.478 |
CYP2d6-sub | 0.784 |
CYP3a4-inh | 0.547 |
CYP3a4-sub | 0.697 |
CL | 14.725 |
T12 | 0.309 |
hERG | 0.908 |
Ames | 0.06 |
ROA | 0.016 |
SkinSen | 0.969 |
Carcinogencity | 0.348 |
EI | 0.289 |
Respiratory | 0.882 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.617563 |