Chemoinformaics analysis of dauricine
Molecular Weight | 624.778 | nRot | 10 |
Heavy Atom Molecular Weight | 580.426 | nRig | 34 |
Exact Molecular Weight | 624.32 | nRing | 6 |
Solubility: LogS | -4.276 | nHRing | 2 |
Solubility: LogP | 5.401 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 90 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 4 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 38 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 6 | No. of Arom Bond | 24 |
nHA | 8 | APOL | 99.8109 |
nHD | 1 | BPOL | 56.2411 |
QED | 0.208 |
Synth | 3.599 |
Natural Product Likeliness | 0.517 |
NR-PPAR-gamma | 0.012 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.099 |
HIA | 0.004 |
CACO-2 | -5.791 |
MDCK | 0.0000327 |
BBB | 0.64 |
PPB | 0.923734 |
VDSS | 1.276 |
FU | 0.0365391 |
CYP1A2-inh | 0.038 |
CYP1A2-sub | 0.973 |
CYP2c19-inh | 0.065 |
CYP2c19-sub | 0.974 |
CYP2c9-inh | 0.03 |
CYP2c9-sub | 0.54 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.966 |
CYP3a4-inh | 0.128 |
CYP3a4-sub | 0.954 |
CL | 9.714 |
T12 | 0.617 |
hERG | 0.97 |
Ames | 0.107 |
ROA | 0.265 |
SkinSen | 0.444 |
Carcinogencity | 0.032 |
EI | 0.005 |
Respiratory | 0.516 |
NR-Aromatase | 0.078 |
Antiviral | Yes |
Prediction | 0.817907 |