Chemoinformaics analysis of BETA-IRONE
Molecular Weight | 206.329 | nRot | 2 |
Heavy Atom Molecular Weight | 184.153 | nRig | 8 |
Exact Molecular Weight | 206.167 | nRing | 1 |
Solubility: LogS | -4.209 | nHRing | 0 |
Solubility: LogP | 3.947 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 38.8514 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.626 |
Synth | 3.494 |
Natural Product Likeliness | 2.08 |
NR-PPAR-gamma | 0.041 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.983 |
Pgp-sub | 0.003 |
HIA | 0.006 |
CACO-2 | -4.59 |
MDCK | 0.0000264 |
BBB | 0.098 |
PPB | 0.95812 |
VDSS | 2.163 |
FU | 0.0411723 |
CYP1A2-inh | 0.437 |
CYP1A2-sub | 0.735 |
CYP2c19-inh | 0.406 |
CYP2c19-sub | 0.932 |
CYP2c9-inh | 0.127 |
CYP2c9-sub | 0.794 |
CYP2d6-inh | 0.146 |
CYP2d6-sub | 0.86 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.68 |
CL | 2.231 |
T12 | 0.491 |
hERG | 0.018 |
Ames | 0.021 |
ROA | 0.092 |
SkinSen | 0.855 |
Carcinogencity | 0.745 |
EI | 0.868 |
Respiratory | 0.973 |
NR-Aromatase | 0.028 |
Antiviral | Yes |
Prediction | 0.755257 |