Chemoinformaics analysis of Dihydroisocycloartomunin
Molecular Weight | 450.487 | nRot | 4 |
Heavy Atom Molecular Weight | 424.279 | nRig | 24 |
Exact Molecular Weight | 450.168 | nRing | 4 |
Solubility: LogS | -3.176 | nHRing | 2 |
Solubility: LogP | 5.734 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 66.3706 |
nHD | 3 | BPOL | 32.1594 |
QED | 0.451 |
Synth | 3.865 |
Natural Product Likeliness | 2.33 |
NR-PPAR-gamma | 0.914 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.654 |
Pgp-sub | 0.988 |
HIA | 0.281 |
CACO-2 | -4.94 |
MDCK | 0.00000938 |
BBB | 0.001 |
PPB | 0.800092 |
VDSS | 0.812 |
FU | 0.166483 |
CYP1A2-inh | 0.258 |
CYP1A2-sub | 0.752 |
CYP2c19-inh | 0.896 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.892 |
CYP2c9-sub | 0.935 |
CYP2d6-inh | 0.484 |
CYP2d6-sub | 0.26 |
CYP3a4-inh | 0.215 |
CYP3a4-sub | 0.157 |
CL | 3.044 |
T12 | 0.27 |
hERG | 0.004 |
Ames | 0.663 |
ROA | 0.645 |
SkinSen | 0.455 |
Carcinogencity | 0.04 |
EI | 0.633 |
Respiratory | 0.678 |
NR-Aromatase | 0.958 |
Antiviral | Yes |
Prediction | 0.780269 |