Chemoinformaics analysis of Belladine
Molecular Weight | 315.413 | nRot | 8 |
Heavy Atom Molecular Weight | 290.213 | nRig | 12 |
Exact Molecular Weight | 315.183 | nRing | 2 |
Solubility: LogS | -3.123 | nHRing | 0 |
Solubility: LogP | 2.92 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 51.9058 |
nHD | 0 | BPOL | 31.9982 |
QED | 0.747 |
Synth | 1.717 |
Natural Product Likeliness | -0.746 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0.568 |
HIA | 0.003 |
CACO-2 | -4.532 |
MDCK | 0.0000233 |
BBB | 0.988 |
PPB | 0.815875 |
VDSS | 2.155 |
FU | 0.046456 |
CYP1A2-inh | 0.385 |
CYP1A2-sub | 0.975 |
CYP2c19-inh | 0.494 |
CYP2c19-sub | 0.968 |
CYP2c9-inh | 0.044 |
CYP2c9-sub | 0.731 |
CYP2d6-inh | 0.966 |
CYP2d6-sub | 0.952 |
CYP3a4-inh | 0.306 |
CYP3a4-sub | 0.919 |
CL | 11.872 |
T12 | 0.727 |
hERG | 0.993 |
Ames | 0.018 |
ROA | 0.442 |
SkinSen | 0.901 |
Carcinogencity | 0.051 |
EI | 0.023 |
Respiratory | 0.901 |
NR-Aromatase | 0.046 |
Antiviral | No |
Prediction | 0.670022 |