Chemoinformaics analysis of Diadzene acid
Molecular Weight | 254.241 | nRot | 1 |
Heavy Atom Molecular Weight | 244.161 | nRig | 18 |
Exact Molecular Weight | 254.058 | nRing | 3 |
Solubility: LogS | -3.464 | nHRing | 1 |
Solubility: LogP | 2.795 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | 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 | 16 |
No. of Oxygen atom | 4 | No. of Arom Bond | 17 |
nHA | 4 | APOL | 34.9259 |
nHD | 2 | BPOL | 12.6361 |
QED | 0.7 |
Synth | 2.071 |
Natural Product Likeliness | 0.83 |
NR-PPAR-gamma | 0.058 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.937 |
HIA | 0.008 |
CACO-2 | -4.643 |
MDCK | 0.0000122 |
BBB | 0.054 |
PPB | 0.970787 |
VDSS | 0.495 |
FU | 0.0196036 |
CYP1A2-inh | 0.976 |
CYP1A2-sub | 0.127 |
CYP2c19-inh | 0.808 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.375 |
CYP2c9-sub | 0.945 |
CYP2d6-inh | 0.929 |
CYP2d6-sub | 0.89 |
CYP3a4-inh | 0.908 |
CYP3a4-sub | 0.173 |
CL | 7.802 |
T12 | 0.846 |
hERG | 0.072 |
Ames | 0.061 |
ROA | 0.333 |
SkinSen | 0.895 |
Carcinogencity | 0.617 |
EI | 0.97 |
Respiratory | 0.101 |
NR-Aromatase | 0.732 |
Antiviral | Yes |
Prediction | 0.699053 |