Chemoinformaics analysis of Dimalonylawobanin
Molecular Weight | 945.765 | nRot | 16 |
Heavy Atom Molecular Weight | 904.437 | nRig | 41 |
Exact Molecular Weight | 945.193 | nRing | 6 |
Solubility: LogS | -2.947 | nHRing | 3 |
Solubility: LogP | 1.006 | No. of Aliphatic Rings | 2 |
Acid Count | 2 | No. of Aromatic Rings | 4 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 108 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 67 | No. of Aromatic Carbocycles | 3 |
nHetero | 25 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 41 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 42 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 22 |
No. of Oxygen atom | 25 | No. of Arom Bond | 23 |
nHA | 22 | APOL | 117.529 |
nHD | 12 | BPOL | 59.3595 |
QED | 0.017 |
Synth | 5.699 |
Natural Product Likeliness | 1.509 |
NR-PPAR-gamma | 0.885 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.991 |
HIA | 0.939 |
CACO-2 | -7.002 |
MDCK | 0.0000415 |
BBB | 0.023 |
PPB | 0.844744 |
VDSS | 0.573 |
FU | 0.222294 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.001 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.028 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.263 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.071 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.001 |
CL | 2.501 |
T12 | 0.971 |
hERG | 0.058 |
Ames | 0.489 |
ROA | 0.018 |
SkinSen | 0.545 |
Carcinogencity | 0.195 |
EI | 0.012 |
Respiratory | 0.014 |
NR-Aromatase | 0.155 |
Antiviral | Yes |
Prediction | 0.717449 |