Chemoinformaics analysis of Delbrunine
Molecular Weight | 1165.33 | nRot | 19 |
Heavy Atom Molecular Weight | 1072.59 | nRig | 16 |
Exact Molecular Weight | 1164.59 | nRing | 8 |
Solubility: LogS | -3.941 | nHRing | 4 |
Solubility: LogP | 3.515 | No. of Aliphatic Rings | 8 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 173 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 81 | No. of Aromatic Carbocycles | 0 |
nHetero | 25 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 92 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 56 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 25 | No. of Arom Bond | 0 |
nHA | 24 | APOL | 174.915 |
nHD | 14 | BPOL | 109.655 |
QED | 0.212 |
Synth | 5.122 |
Natural Product Likeliness | 2.71 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0.002 |
HIA | 0.45 |
CACO-2 | -4.695 |
MDCK | 0.0000285 |
BBB | 0.31 |
PPB | 0.856652 |
VDSS | 2.14 |
FU | 0.0809246 |
CYP1A2-inh | 0.038 |
CYP1A2-sub | 0.093 |
CYP2c19-inh | 0.088 |
CYP2c19-sub | 0.447 |
CYP2c9-inh | 0.409 |
CYP2c9-sub | 0.04 |
CYP2d6-inh | 0.668 |
CYP2d6-sub | 0.084 |
CYP3a4-inh | 0.781 |
CYP3a4-sub | 0.276 |
CL | 6.961 |
T12 | 0.165 |
hERG | 0.015 |
Ames | 0.024 |
ROA | 0.735 |
SkinSen | 0.123 |
Carcinogencity | 0.083 |
EI | 0.018 |
Respiratory | 0.548 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.868232 |