Chemoinformaics analysis of Irehamine
Molecular Weight | 331.544 | nRot | 2 |
Heavy Atom Molecular Weight | 294.248 | nRig | 20 |
Exact Molecular Weight | 331.288 | nRing | 4 |
Solubility: LogS | -3.903 | nHRing | 0 |
Solubility: LogP | 4.612 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 37 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 63.3133 |
nHD | 2 | BPOL | 37.6887 |
QED | 0.728 |
Synth | 4.308 |
Natural Product Likeliness | 2.84 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.075 |
Pgp-sub | 0.185 |
HIA | 0.01 |
CACO-2 | -4.662 |
MDCK | 0.00000781 |
BBB | 0.621 |
PPB | 0.692448 |
VDSS | 1.008 |
FU | 0.156548 |
CYP1A2-inh | 0.216 |
CYP1A2-sub | 0.325 |
CYP2c19-inh | 0.108 |
CYP2c19-sub | 0.91 |
CYP2c9-inh | 0.044 |
CYP2c9-sub | 0.05 |
CYP2d6-inh | 0.625 |
CYP2d6-sub | 0.897 |
CYP3a4-inh | 0.826 |
CYP3a4-sub | 0.346 |
CL | 13.521 |
T12 | 0.037 |
hERG | 0.202 |
Ames | 0.013 |
ROA | 0.875 |
SkinSen | 0.932 |
Carcinogencity | 0.791 |
EI | 0.019 |
Respiratory | 0.982 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.652388 |