Chemoinformaics analysis of N-Formylcytisine
Molecular Weight | 218.256 | nRot | 1 |
Heavy Atom Molecular Weight | 204.144 | nRig | 17 |
Exact Molecular Weight | 218.106 | nRing | 3 |
Solubility: LogS | 0.419 | nHRing | 3 |
Solubility: LogP | 0.202 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 12 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 33.1791 |
nHD | 0 | BPOL | 19.2009 |
QED | 0.641 |
Synth | 4.287 |
Natural Product Likeliness | -0.066 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.228 |
HIA | 0.701 |
CACO-2 | -4.716 |
MDCK | 0.0000285 |
BBB | 0.912 |
PPB | 0.231841 |
VDSS | 1.315 |
FU | 0.664671 |
CYP1A2-inh | 0.31 |
CYP1A2-sub | 0.195 |
CYP2c19-inh | 0.122 |
CYP2c19-sub | 0.332 |
CYP2c9-inh | 0.057 |
CYP2c9-sub | 0.539 |
CYP2d6-inh | 0.128 |
CYP2d6-sub | 0.803 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.224 |
CL | 3.799 |
T12 | 0.467 |
hERG | 0.045 |
Ames | 0.09 |
ROA | 0.072 |
SkinSen | 0.149 |
Carcinogencity | 0.917 |
EI | 0.404 |
Respiratory | 0.625 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.642957 |