Chemoinformaics analysis of Hemidesminine
Molecular Weight | 426.421 | nRot | 6 |
Heavy Atom Molecular Weight | 404.245 | nRig | 24 |
Exact Molecular Weight | 426.131 | nRing | 4 |
Solubility: LogS | -4.418 | nHRing | 2 |
Solubility: LogP | 1.935 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 8 | No. of Arom Bond | 17 |
nHA | 8 | APOL | 59.4954 |
nHD | 1 | BPOL | 33.3546 |
QED | 0.474 |
Synth | 3.67 |
Natural Product Likeliness | 1.301 |
NR-PPAR-gamma | 0.047 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.988 |
Pgp-sub | 0.002 |
HIA | 0.036 |
CACO-2 | -4.832 |
MDCK | 0.000039 |
BBB | 0.019 |
PPB | 0.837814 |
VDSS | 0.413 |
FU | 0.159158 |
CYP1A2-inh | 0.06 |
CYP1A2-sub | 0.94 |
CYP2c19-inh | 0.449 |
CYP2c19-sub | 0.631 |
CYP2c9-inh | 0.495 |
CYP2c9-sub | 0.761 |
CYP2d6-inh | 0.12 |
CYP2d6-sub | 0.898 |
CYP3a4-inh | 0.838 |
CYP3a4-sub | 0.832 |
CL | 4.928 |
T12 | 0.412 |
hERG | 0.053 |
Ames | 0.177 |
ROA | 0.402 |
SkinSen | 0.078 |
Carcinogencity | 0.14 |
EI | 0.023 |
Respiratory | 0.071 |
NR-Aromatase | 0.696 |
Antiviral | Yes |
Prediction | 0.866485 |