Chemoinformaics analysis of Dysoxylic acid A
Molecular Weight | 514.747 | nRot | 6 |
Heavy Atom Molecular Weight | 464.347 | nRig | 25 |
Exact Molecular Weight | 514.366 | nRing | 5 |
Solubility: LogS | -4.562 | nHRing | 0 |
Solubility: LogP | 4.415 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 87 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | 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 | 4 | APOL | 90.7896 |
nHD | 2 | BPOL | 53.6324 |
QED | 0.307 |
Synth | 5.307 |
Natural Product Likeliness | 3.475 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.02 |
CACO-2 | -5.125 |
MDCK | 0.0000315 |
BBB | 0.839 |
PPB | 0.988242 |
VDSS | 0.789 |
FU | 0.027989 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.199 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.848 |
CYP2c9-inh | 0.118 |
CYP2c9-sub | 0.847 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.229 |
CYP3a4-inh | 0.155 |
CYP3a4-sub | 0.187 |
CL | 4.219 |
T12 | 0.041 |
hERG | 0.007 |
Ames | 0.006 |
ROA | 0.049 |
SkinSen | 0.02 |
Carcinogencity | 0.038 |
EI | 0.027 |
Respiratory | 0.934 |
NR-Aromatase | 0.56 |
Antiviral | Yes |
Prediction | 0.657659 |