Chemoinformaics analysis of Iriskumaonin
Molecular Weight | 342.303 | nRot | 3 |
Heavy Atom Molecular Weight | 328.191 | nRig | 22 |
Exact Molecular Weight | 342.074 | nRing | 4 |
Solubility: LogS | -3.931 | nHRing | 2 |
Solubility: LogP | 2.747 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | 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 | 45.0091 |
nHD | 1 | BPOL | 23.5929 |
QED | 0.783 |
Synth | 2.611 |
Natural Product Likeliness | 1.415 |
NR-PPAR-gamma | 0.592 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.315 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.659 |
MDCK | 0.0000367 |
BBB | 0.02 |
PPB | 0.934372 |
VDSS | 0.575 |
FU | 0.0837545 |
CYP1A2-inh | 0.912 |
CYP1A2-sub | 0.725 |
CYP2c19-inh | 0.954 |
CYP2c19-sub | 0.071 |
CYP2c9-inh | 0.853 |
CYP2c9-sub | 0.91 |
CYP2d6-inh | 0.849 |
CYP2d6-sub | 0.889 |
CYP3a4-inh | 0.847 |
CYP3a4-sub | 0.173 |
CL | 7.591 |
T12 | 0.355 |
hERG | 0.068 |
Ames | 0.1 |
ROA | 0.193 |
SkinSen | 0.587 |
Carcinogencity | 0.659 |
EI | 0.755 |
Respiratory | 0.334 |
NR-Aromatase | 0.539 |
Antiviral | Yes |
Prediction | 0.867211 |