Chemoinformaics analysis of cinchonain 1 a
Molecular Weight | 452.415 | nRot | 2 |
Heavy Atom Molecular Weight | 432.255 | nRig | 29 |
Exact Molecular Weight | 452.111 | nRing | 5 |
Solubility: LogS | -4.052 | nHRing | 2 |
Solubility: LogP | 2.536 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 3 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 9 | No. of Arom Bond | 18 |
nHA | 9 | APOL | 60.6339 |
nHD | 6 | BPOL | 24.4041 |
QED | 0.195 |
Synth | 4.001 |
Natural Product Likeliness | 1.713 |
NR-PPAR-gamma | 0.957 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.019 |
HIA | 0.049 |
CACO-2 | -6.075 |
MDCK | 0.00000573 |
BBB | 0.012 |
PPB | 0.933433 |
VDSS | 0.46 |
FU | 0.04945 |
CYP1A2-inh | 0.035 |
CYP1A2-sub | 0.095 |
CYP2c19-inh | 0.042 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.658 |
CYP2c9-sub | 0.868 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.228 |
CYP3a4-inh | 0.139 |
CYP3a4-sub | 0.565 |
CL | 17.868 |
T12 | 0.767 |
hERG | 0.02 |
Ames | 0.43 |
ROA | 0.874 |
SkinSen | 0.947 |
Carcinogencity | 0.091 |
EI | 0.887 |
Respiratory | 0.051 |
NR-Aromatase | 0.627 |
Antiviral | Yes |
Prediction | 0.879714 |