Chemoinformaics analysis of Unii-J6aya4cofq
Molecular Weight | 353.415 | nRot | 0 |
Heavy Atom Molecular Weight | 326.199 | nRig | 22 |
Exact Molecular Weight | 353.184 | nRing | 3 |
Solubility: LogS | -1.787 | nHRing | 3 |
Solubility: LogP | 0.494 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 18 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 53.9754 |
nHD | 2 | BPOL | 34.0046 |
QED | 0.476 |
Synth | 5.16 |
Natural Product Likeliness | 2.471 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.976 |
Pgp-sub | 0.039 |
HIA | 0.032 |
CACO-2 | -4.918 |
MDCK | 0.000045 |
BBB | 0.247 |
PPB | 0.293078 |
VDSS | 1.202 |
FU | 0.55075 |
CYP1A2-inh | 0.045 |
CYP1A2-sub | 0.091 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.614 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.092 |
CYP2d6-inh | 0.153 |
CYP2d6-sub | 0.289 |
CYP3a4-inh | 0.065 |
CYP3a4-sub | 0.404 |
CL | 3.985 |
T12 | 0.748 |
hERG | 0.053 |
Ames | 0.018 |
ROA | 0.035 |
SkinSen | 0.596 |
Carcinogencity | 0.227 |
EI | 0.063 |
Respiratory | 0.136 |
NR-Aromatase | 0.621 |
Antiviral | Yes |
Prediction | 0.784454 |