Chemoinformaics analysis of OBACUNONE
Molecular Weight | 454.519 | nRot | 1 |
Heavy Atom Molecular Weight | 424.279 | nRig | 32 |
Exact Molecular Weight | 454.199 | nRing | 6 |
Solubility: LogS | -4.355 | nHRing | 4 |
Solubility: LogP | 3.751 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 7 | No. of Arom Bond | 5 |
nHA | 7 | APOL | 69.0378 |
nHD | 0 | BPOL | 39.6442 |
QED | 0.469 |
Synth | 5.566 |
Natural Product Likeliness | 3.234 |
NR-PPAR-gamma | 0.958 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0 |
HIA | 0.022 |
CACO-2 | -5.188 |
MDCK | 0.0000268 |
BBB | 0.989 |
PPB | 0.917825 |
VDSS | 1.867 |
FU | 0.11899 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.543 |
CYP2c19-inh | 0.439 |
CYP2c19-sub | 0.776 |
CYP2c9-inh | 0.497 |
CYP2c9-sub | 0.028 |
CYP2d6-inh | 0.063 |
CYP2d6-sub | 0.101 |
CYP3a4-inh | 0.801 |
CYP3a4-sub | 0.745 |
CL | 13.347 |
T12 | 0.085 |
hERG | 0.004 |
Ames | 0.03 |
ROA | 0.991 |
SkinSen | 0.036 |
Carcinogencity | 0.777 |
EI | 0.42 |
Respiratory | 0.982 |
NR-Aromatase | 0.851 |
Antiviral | Yes |
Prediction | 0.877086 |