Chemoinformaics analysis of 5,6,14,15-TETRAHYDROXY-8-OXATRICYCLO[10.4.0.02,7]HEXADECA-1(16),2(7),3,5,12,14-HEXAEN-10-ONE
Molecular Weight | 288.255 | nRot | 0 |
Heavy Atom Molecular Weight | 276.159 | nRig | 17 |
Exact Molecular Weight | 288.063 | nRing | 3 |
Solubility: LogS | -3.46 | nHRing | 1 |
Solubility: LogP | 2.342 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 37.8635 |
nHD | 4 | BPOL | 14.6425 |
QED | 0.416 |
Synth | 2.357 |
Natural Product Likeliness | 1.334 |
NR-PPAR-gamma | 0.974 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.005 |
HIA | 0.053 |
CACO-2 | -5.003 |
MDCK | 0.00001 |
BBB | 0.017 |
PPB | 0.958741 |
VDSS | 0.559 |
FU | 0.0951942 |
CYP1A2-inh | 0.975 |
CYP1A2-sub | 0.308 |
CYP2c19-inh | 0.087 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.581 |
CYP2c9-sub | 0.787 |
CYP2d6-inh | 0.636 |
CYP2d6-sub | 0.255 |
CYP3a4-inh | 0.155 |
CYP3a4-sub | 0.087 |
CL | 5.397 |
T12 | 0.877 |
hERG | 0.002 |
Ames | 0.781 |
ROA | 0.263 |
SkinSen | 0.926 |
Carcinogencity | 0.839 |
EI | 0.941 |
Respiratory | 0.191 |
NR-Aromatase | 0.878 |
Antiviral | Yes |
Prediction | 0.866181 |