Chemoinformaics analysis of cinchonain IIa
Molecular Weight | 740.67 | nRot | 4 |
Heavy Atom Molecular Weight | 708.414 | nRig | 46 |
Exact Molecular Weight | 740.174 | nRing | 8 |
Solubility: LogS | -4.998 | nHRing | 3 |
Solubility: LogP | 4.138 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 5 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 39 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 30 |
No. of Oxygen atom | 15 | No. of Arom Bond | 30 |
nHA | 15 | APOL | 98.4974 |
nHD | 11 | BPOL | 38.1786 |
QED | 0.07 |
Synth | 5.075 |
Natural Product Likeliness | 1.464 |
NR-PPAR-gamma | 0.189 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.126 |
Pgp-sub | 0.083 |
HIA | 0.857 |
CACO-2 | -6.926 |
MDCK | 0.00000483 |
BBB | 0.001 |
PPB | 0.891842 |
VDSS | 0.156 |
FU | 0.0773572 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.057 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.04 |
CYP2c9-inh | 0.55 |
CYP2c9-sub | 0.976 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.168 |
CYP3a4-inh | 0.036 |
CYP3a4-sub | 0.469 |
CL | 11.379 |
T12 | 0.718 |
hERG | 0.019 |
Ames | 0.326 |
ROA | 0.968 |
SkinSen | 0.963 |
Carcinogencity | 0.032 |
EI | 0.919 |
Respiratory | 0.017 |
NR-Aromatase | 0.312 |
Antiviral | Yes |
Prediction | 0.871543 |