Chemoinformaics analysis of Dihydrocupreidine
Molecular Weight | 81.118 | nRot | 0 |
Heavy Atom Molecular Weight | 74.062 | nRig | 6 |
Exact Molecular Weight | 81.0578 | nRing | 1 |
Solubility: LogS | -0.534 | nHRing | 1 |
Solubility: LogP | 0.889 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 13 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 7 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 14.1176 |
nHD | 1 | BPOL | 7.59245 |
QED | 0.417 |
Synth | 3.888 |
Natural Product Likeliness | 1.109 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.205 |
HIA | 0.006 |
CACO-2 | -4.564 |
MDCK | 0.0000306 |
BBB | 0.899 |
PPB | 0.126239 |
VDSS | 1.752 |
FU | 0.871943 |
CYP1A2-inh | 0.502 |
CYP1A2-sub | 0.426 |
CYP2c19-inh | 0.07 |
CYP2c19-sub | 0.856 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.638 |
CYP2d6-inh | 0.131 |
CYP2d6-sub | 0.896 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.318 |
CL | 7.206 |
T12 | 0.778 |
hERG | 0.008 |
Ames | 0.033 |
ROA | 0.738 |
SkinSen | 0.951 |
Carcinogencity | 0.933 |
EI | 0.993 |
Respiratory | 0.958 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.962861 |