Chemoinformaics analysis of Dicentrine
Molecular Weight | 339.391 | nRot | 2 |
Heavy Atom Molecular Weight | 318.223 | nRig | 24 |
Exact Molecular Weight | 339.147 | nRing | 5 |
Solubility: LogS | -2.97 | nHRing | 2 |
Solubility: LogP | 3.03 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 51.7107 |
nHD | 0 | BPOL | 29.7213 |
QED | 0.84 |
Synth | 3.117 |
Natural Product Likeliness | 1.478 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.217 |
Pgp-sub | 0.848 |
HIA | 0.001 |
CACO-2 | -4.809 |
MDCK | 0.0000327 |
BBB | 0.975 |
PPB | 0.885024 |
VDSS | 2.219 |
FU | 0.058187 |
CYP1A2-inh | 0.604 |
CYP1A2-sub | 0.96 |
CYP2c19-inh | 0.213 |
CYP2c19-sub | 0.941 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.807 |
CYP2d6-inh | 0.693 |
CYP2d6-sub | 0.939 |
CYP3a4-inh | 0.673 |
CYP3a4-sub | 0.921 |
CL | 13.11 |
T12 | 0.293 |
hERG | 0.628 |
Ames | 0.437 |
ROA | 0.58 |
SkinSen | 0.146 |
Carcinogencity | 0.469 |
EI | 0.009 |
Respiratory | 0.924 |
NR-Aromatase | 0.114 |
Antiviral | Yes |
Prediction | 0.781387 |