Chemoinformaics analysis of ARCHANGELENONE
Molecular Weight | 340.375 | nRot | 4 |
Heavy Atom Molecular Weight | 320.215 | nRig | 19 |
Exact Molecular Weight | 340.131 | nRing | 3 |
Solubility: LogS | -4.239 | nHRing | 1 |
Solubility: LogP | 4.486 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 50.7459 |
nHD | 2 | BPOL | 24.4041 |
QED | 0.818 |
Synth | 2.993 |
Natural Product Likeliness | 1.682 |
NR-PPAR-gamma | 0.943 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.003 |
HIA | 0.006 |
CACO-2 | -4.67 |
MDCK | 0.0000139 |
BBB | 0.034 |
PPB | 0.99082 |
VDSS | 0.892 |
FU | 0.0181968 |
CYP1A2-inh | 0.888 |
CYP1A2-sub | 0.311 |
CYP2c19-inh | 0.966 |
CYP2c19-sub | 0.077 |
CYP2c9-inh | 0.923 |
CYP2c9-sub | 0.954 |
CYP2d6-inh | 0.926 |
CYP2d6-sub | 0.862 |
CYP3a4-inh | 0.746 |
CYP3a4-sub | 0.168 |
CL | 17.871 |
T12 | 0.255 |
hERG | 0.11 |
Ames | 0.759 |
ROA | 0.25 |
SkinSen | 0.637 |
Carcinogencity | 0.56 |
EI | 0.827 |
Respiratory | 0.729 |
NR-Aromatase | 0.569 |
Antiviral | Yes |
Prediction | 0.707065 |