Chemoinformaics analysis of Scandenone
Molecular Weight | 404.462 | nRot | 3 |
Heavy Atom Molecular Weight | 380.27 | nRig | 24 |
Exact Molecular Weight | 404.162 | nRing | 4 |
Solubility: LogS | -2.317 | nHRing | 2 |
Solubility: LogP | 6.345 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 61.763 |
nHD | 2 | BPOL | 28.417 |
QED | 0.558 |
Synth | 3.141 |
Natural Product Likeliness | 2.567 |
NR-PPAR-gamma | 0.946 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.343 |
Pgp-sub | 0.002 |
HIA | 0.076 |
CACO-2 | -4.694 |
MDCK | 0.00002 |
BBB | 0.007 |
PPB | 0.992462 |
VDSS | 0.573 |
FU | 0.0317842 |
CYP1A2-inh | 0.632 |
CYP1A2-sub | 0.152 |
CYP2c19-inh | 0.936 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.901 |
CYP2c9-sub | 0.924 |
CYP2d6-inh | 0.448 |
CYP2d6-sub | 0.262 |
CYP3a4-inh | 0.407 |
CYP3a4-sub | 0.128 |
CL | 2.748 |
T12 | 0.209 |
hERG | 0.06 |
Ames | 0.025 |
ROA | 0.957 |
SkinSen | 0.591 |
Carcinogencity | 0.821 |
EI | 0.028 |
Respiratory | 0.339 |
NR-Aromatase | 0.889 |
Antiviral | Yes |
Prediction | 0.578311 |