Chemoinformaics analysis of danielone
Molecular Weight | 212.201 | nRot | 4 |
Heavy Atom Molecular Weight | 200.105 | nRig | 7 |
Exact Molecular Weight | 212.068 | nRing | 1 |
Solubility: LogS | -1.769 | nHRing | 0 |
Solubility: LogP | 0.456 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 28.7115 |
nHD | 2 | BPOL | 16.3785 |
QED | 0.714 |
Synth | 2.033 |
Natural Product Likeliness | 0.777 |
NR-PPAR-gamma | 0.19 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.004 |
HIA | 0.017 |
CACO-2 | -4.822 |
MDCK | 0.0000166 |
BBB | 0.891 |
PPB | 0.394512 |
VDSS | 0.808 |
FU | 0.417685 |
CYP1A2-inh | 0.316 |
CYP1A2-sub | 0.655 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.546 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.393 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.367 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.221 |
CL | 8.414 |
T12 | 0.934 |
hERG | 0.063 |
Ames | 0.105 |
ROA | 0.056 |
SkinSen | 0.59 |
Carcinogencity | 0.034 |
EI | 0.978 |
Respiratory | 0.485 |
NR-Aromatase | 0.623 |
Antiviral | No |
Prediction | 0.875199 |