Chemoinformaics analysis of cinchonain 1 b
Molecular Weight | 450.443 | nRot | 2 |
Heavy Atom Molecular Weight | 428.267 | nRig | 29 |
Exact Molecular Weight | 450.131 | nRing | 5 |
Solubility: LogS | -4.294 | nHRing | 1 |
Solubility: LogP | 3.004 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 3 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 8 | No. of Arom Bond | 18 |
nHA | 8 | APOL | 62.8354 |
nHD | 6 | BPOL | 24.6746 |
QED | 0.198 |
Synth | 4.039 |
Natural Product Likeliness | 1.337 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.023 |
Pgp-sub | 0.034 |
HIA | 0.737 |
CACO-2 | -5.886 |
MDCK | 0.0000052 |
BBB | 0.007 |
PPB | 0.946146 |
VDSS | 0.456 |
FU | 0.0452909 |
CYP1A2-inh | 0.046 |
CYP1A2-sub | 0.438 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.584 |
CYP2c9-sub | 0.865 |
CYP2d6-inh | 0.029 |
CYP2d6-sub | 0.261 |
CYP3a4-inh | 0.126 |
CYP3a4-sub | 0.616 |
CL | 19.647 |
T12 | 0.857 |
hERG | 0.017 |
Ames | 0.524 |
ROA | 0.81 |
SkinSen | 0.946 |
Carcinogencity | 0.092 |
EI | 0.794 |
Respiratory | 0.068 |
NR-Aromatase | 0.791 |
Antiviral | Yes |
Prediction | 0.892156 |