Chemoinformaics analysis of cinchonain Ic
Molecular Weight | 452.415 | nRot | 2 |
Heavy Atom Molecular Weight | 432.255 | nRig | 29 |
Exact Molecular Weight | 452.111 | nRing | 5 |
Solubility: LogS | -4.257 | nHRing | 2 |
Solubility: LogP | 2.215 | 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 | 3.999 |
Natural Product Likeliness | 1.726 |
NR-PPAR-gamma | 0.69 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0.659 |
HIA | 0.017 |
CACO-2 | -6.372 |
MDCK | 0.0000052 |
BBB | 0.007 |
PPB | 0.956563 |
VDSS | 0.44 |
FU | 0.0359141 |
CYP1A2-inh | 0.041 |
CYP1A2-sub | 0.077 |
CYP2c19-inh | 0.041 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.738 |
CYP2c9-sub | 0.865 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.209 |
CYP3a4-inh | 0.165 |
CYP3a4-sub | 0.362 |
CL | 11.96 |
T12 | 0.852 |
hERG | 0.019 |
Ames | 0.684 |
ROA | 0.92 |
SkinSen | 0.942 |
Carcinogencity | 0.179 |
EI | 0.895 |
Respiratory | 0.096 |
NR-Aromatase | 0.47 |
Antiviral | Yes |
Prediction | 0.877908 |