Chemoinformaics analysis of Dysobinin
Molecular Weight | 494.628 | nRot | 3 |
Heavy Atom Molecular Weight | 456.324 | nRig | 28 |
Exact Molecular Weight | 494.267 | nRing | 5 |
Solubility: LogS | -4.945 | nHRing | 1 |
Solubility: LogP | 4.023 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 6 | No. of Arom Bond | 5 |
nHA | 6 | APOL | 80.2501 |
nHD | 0 | BPOL | 45.9339 |
QED | 0.391 |
Synth | 5.056 |
Natural Product Likeliness | 3.291 |
NR-PPAR-gamma | 0.079 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 1 |
Pgp-sub | 0 |
HIA | 0.032 |
CACO-2 | -4.95 |
MDCK | 0.0000213 |
BBB | 0.746 |
PPB | 0.940006 |
VDSS | 2.288 |
FU | 0.070337 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.155 |
CYP2c19-inh | 0.403 |
CYP2c19-sub | 0.742 |
CYP2c9-inh | 0.427 |
CYP2c9-sub | 0.051 |
CYP2d6-inh | 0.911 |
CYP2d6-sub | 0.075 |
CYP3a4-inh | 0.819 |
CYP3a4-sub | 0.662 |
CL | 3.941 |
T12 | 0.027 |
hERG | 0.011 |
Ames | 0.01 |
ROA | 0.982 |
SkinSen | 0.019 |
Carcinogencity | 0.568 |
EI | 0.045 |
Respiratory | 0.983 |
NR-Aromatase | 0.692 |
Antiviral | Yes |
Prediction | 0.808553 |