Chemoinformaics analysis of Isoiridomyrmecin
Molecular Weight | 168.236 | nRot | 0 |
Heavy Atom Molecular Weight | 152.108 | nRig | 11 |
Exact Molecular Weight | 168.115 | nRing | 2 |
Solubility: LogS | -2.002 | nHRing | 1 |
Solubility: LogP | 2.8 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 10 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 28.9727 |
nHD | 0 | BPOL | 18.6553 |
QED | 0.516 |
Synth | 3.924 |
Natural Product Likeliness | 2.413 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.553 |
MDCK | 0.0000338 |
BBB | 0.704 |
PPB | 0.649059 |
VDSS | 0.957 |
FU | 0.405006 |
CYP1A2-inh | 0.767 |
CYP1A2-sub | 0.551 |
CYP2c19-inh | 0.098 |
CYP2c19-sub | 0.856 |
CYP2c9-inh | 0.037 |
CYP2c9-sub | 0.135 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.328 |
CYP3a4-inh | 0.113 |
CYP3a4-sub | 0.411 |
CL | 11.6 |
T12 | 0.572 |
hERG | 0.066 |
Ames | 0.062 |
ROA | 0.085 |
SkinSen | 0.605 |
Carcinogencity | 0.317 |
EI | 0.907 |
Respiratory | 0.646 |
NR-Aromatase | 0.057 |
Antiviral | No |
Prediction | 0.94885 |