Chemoinformaics analysis of DEOXYTUBULOSINE
Molecular Weight | 459.634 | nRot | 5 |
Heavy Atom Molecular Weight | 422.338 | nRig | 31 |
Exact Molecular Weight | 459.289 | nRing | 6 |
Solubility: LogS | -3.096 | nHRing | 4 |
Solubility: LogP | 4.391 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 37 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 29 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 15 |
No. of Oxygen atom | 2 | No. of Arom Bond | 16 |
nHA | 4 | APOL | 78.0053 |
nHD | 2 | BPOL | 43.4407 |
QED | 0.536 |
Synth | 3.934 |
Natural Product Likeliness | 1.021 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.972 |
Pgp-sub | 0.975 |
HIA | 0.003 |
CACO-2 | -5.295 |
MDCK | 0.00000913 |
BBB | 0.912 |
PPB | 0.928301 |
VDSS | 2.243 |
FU | 0.0331267 |
CYP1A2-inh | 0.056 |
CYP1A2-sub | 0.947 |
CYP2c19-inh | 0.109 |
CYP2c19-sub | 0.958 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.141 |
CYP2d6-inh | 0.899 |
CYP2d6-sub | 0.95 |
CYP3a4-inh | 0.171 |
CYP3a4-sub | 0.927 |
CL | 4.873 |
T12 | 0.181 |
hERG | 0.982 |
Ames | 0.094 |
ROA | 0.782 |
SkinSen | 0.11 |
Carcinogencity | 0.035 |
EI | 0.007 |
Respiratory | 0.928 |
NR-Aromatase | 0.395 |
Antiviral | Yes |
Prediction | 0.863539 |