Chemoinformaics analysis of ombuin
Molecular Weight | 330.292 | nRot | 3 |
Heavy Atom Molecular Weight | 316.18 | nRig | 18 |
Exact Molecular Weight | 330.074 | nRing | 3 |
Solubility: LogS | -3.78 | nHRing | 1 |
Solubility: LogP | 3.194 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 43.3391 |
nHD | 3 | BPOL | 20.1209 |
QED | 0.677 |
Synth | 2.392 |
Natural Product Likeliness | 1.284 |
NR-PPAR-gamma | 0.963 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.933 |
Pgp-sub | 0.005 |
HIA | 0.025 |
CACO-2 | -4.993 |
MDCK | 0.000013 |
BBB | 0.005 |
PPB | 0.940563 |
VDSS | 0.718 |
FU | 0.0952261 |
CYP1A2-inh | 0.958 |
CYP1A2-sub | 0.932 |
CYP2c19-inh | 0.32 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.715 |
CYP2c9-sub | 0.878 |
CYP2d6-inh | 0.589 |
CYP2d6-sub | 0.736 |
CYP3a4-inh | 0.526 |
CYP3a4-sub | 0.137 |
CL | 4.929 |
T12 | 0.843 |
hERG | 0.045 |
Ames | 0.625 |
ROA | 0.078 |
SkinSen | 0.526 |
Carcinogencity | 0.037 |
EI | 0.896 |
Respiratory | 0.211 |
NR-Aromatase | 0.879 |
Antiviral | Yes |
Prediction | 0.859939 |