Chemoinformaics analysis of Candidine
Molecular Weight | 363.376 | nRot | 0 |
Heavy Atom Molecular Weight | 350.272 | nRig | 32 |
Exact Molecular Weight | 363.101 | nRing | 6 |
Solubility: LogS | -6.966 | nHRing | 3 |
Solubility: LogP | 3.949 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 3 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 23 |
No. of Oxygen atom | 2 | No. of Arom Bond | 26 |
nHA | 5 | APOL | 51.9823 |
nHD | 1 | BPOL | 18.1977 |
QED | 0.484 |
Synth | 2.627 |
Natural Product Likeliness | 0.013 |
NR-PPAR-gamma | 0.317 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.368 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.994 |
MDCK | 0.000016 |
BBB | 0.307 |
PPB | 0.996138 |
VDSS | 0.29 |
FU | 0.00979416 |
CYP1A2-inh | 0.952 |
CYP1A2-sub | 0.415 |
CYP2c19-inh | 0.689 |
CYP2c19-sub | 0.093 |
CYP2c9-inh | 0.621 |
CYP2c9-sub | 0.505 |
CYP2d6-inh | 0.176 |
CYP2d6-sub | 0.054 |
CYP3a4-inh | 0.456 |
CYP3a4-sub | 0.769 |
CL | 1.272 |
T12 | 0.072 |
hERG | 0.125 |
Ames | 0.918 |
ROA | 0.047 |
SkinSen | 0.073 |
Carcinogencity | 0.953 |
EI | 0.758 |
Respiratory | 0.152 |
NR-Aromatase | 0.889 |
Antiviral | Yes |
Prediction | 0.734262 |