Chemoinformaics analysis of KESSELRINGINE
Molecular Weight | 317.385 | nRot | 1 |
Heavy Atom Molecular Weight | 294.201 | nRig | 23 |
Exact Molecular Weight | 317.163 | nRing | 5 |
Solubility: LogS | -1.754 | nHRing | 2 |
Solubility: LogP | 1.118 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 49.7042 |
nHD | 3 | BPOL | 27.1158 |
QED | 0.738 |
Synth | 5.751 |
Natural Product Likeliness | 1.918 |
NR-PPAR-gamma | 0.619 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.981 |
HIA | 0.062 |
CACO-2 | -5.023 |
MDCK | 0.0000109 |
BBB | 0.878 |
PPB | 0.184856 |
VDSS | 5.303 |
FU | 0.737424 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.279 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.781 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.195 |
CYP2d6-inh | 0.055 |
CYP2d6-sub | 0.654 |
CYP3a4-inh | 0.032 |
CYP3a4-sub | 0.452 |
CL | 8.44 |
T12 | 0.412 |
hERG | 0.651 |
Ames | 0.288 |
ROA | 0.343 |
SkinSen | 0.779 |
Carcinogencity | 0.124 |
EI | 0.005 |
Respiratory | 0.517 |
NR-Aromatase | 0.898 |
Antiviral | Yes |
Prediction | 0.535932 |