Chemoinformaics analysis of Ketotifen
Molecular Weight | 309.434 | nRot | 0 |
Heavy Atom Molecular Weight | 290.282 | nRig | 24 |
Exact Molecular Weight | 309.119 | nRing | 4 |
Solubility: LogS | -4.869 | nHRing | 2 |
Solubility: LogP | 3.889 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 11 |
No. of Oxygen atom | 1 | No. of Arom Bond | 11 |
nHA | 3 | APOL | 49.2011 |
nHD | 0 | BPOL | 24.0989 |
QED | 0.733 |
Synth | 2.668 |
Natural Product Likeliness | -0.005 |
NR-PPAR-gamma | 0.662 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0.263 |
HIA | 0.007 |
CACO-2 | -5.278 |
MDCK | 0.0000229 |
BBB | 0.872 |
PPB | 0.854292 |
VDSS | 2.054 |
FU | 0.13402 |
CYP1A2-inh | 0.366 |
CYP1A2-sub | 0.937 |
CYP2c19-inh | 0.254 |
CYP2c19-sub | 0.934 |
CYP2c9-inh | 0.192 |
CYP2c9-sub | 0.257 |
CYP2d6-inh | 0.952 |
CYP2d6-sub | 0.857 |
CYP3a4-inh | 0.114 |
CYP3a4-sub | 0.805 |
CL | 7.344 |
T12 | 0.025 |
hERG | 0.667 |
Ames | 0.221 |
ROA | 0.692 |
SkinSen | 0.213 |
Carcinogencity | 0.127 |
EI | 0.006 |
Respiratory | 0.502 |
NR-Aromatase | 0.018 |
Antiviral | Yes |
Prediction | 0.712245 |