Chemoinformaics analysis of Dryobalanolide
Molecular Weight | 486.693 | nRot | 1 |
Heavy Atom Molecular Weight | 440.325 | nRig | 30 |
Exact Molecular Weight | 486.335 | nRing | 6 |
Solubility: LogS | -4.825 | nHRing | 1 |
Solubility: LogP | 4.155 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 84.7825 |
nHD | 3 | BPOL | 48.7515 |
QED | 0.376 |
Synth | 6.686 |
Natural Product Likeliness | 3.528 |
NR-PPAR-gamma | 0.053 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.065 |
Pgp-sub | 0.374 |
HIA | 0.007 |
CACO-2 | -5.349 |
MDCK | 0.00000974 |
BBB | 0.097 |
PPB | 0.889983 |
VDSS | 0.558 |
FU | 0.0406726 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.78 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.875 |
CYP2c9-inh | 0.083 |
CYP2c9-sub | 0.036 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.09 |
CYP3a4-inh | 0.896 |
CYP3a4-sub | 0.597 |
CL | 4.489 |
T12 | 0.258 |
hERG | 0.333 |
Ames | 0.014 |
ROA | 0.808 |
SkinSen | 0.075 |
Carcinogencity | 0.021 |
EI | 0.011 |
Respiratory | 0.967 |
NR-Aromatase | 0.908 |
Antiviral | Yes |
Prediction | 0.723883 |