Chemoinformaics analysis of BAILEYIN
Molecular Weight | 264.321 | nRot | 0 |
Heavy Atom Molecular Weight | 244.161 | nRig | 18 |
Exact Molecular Weight | 264.136 | nRing | 3 |
Solubility: LogS | -2.134 | nHRing | 2 |
Solubility: LogP | 1.216 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 41.5939 |
nHD | 1 | BPOL | 24.4041 |
QED | 0.313 |
Synth | 5.068 |
Natural Product Likeliness | 3.885 |
NR-PPAR-gamma | 0.945 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.383 |
CACO-2 | -4.714 |
MDCK | 0.0000145 |
BBB | 0.58 |
PPB | 0.60132 |
VDSS | 1.31 |
FU | 0.252384 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.243 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.803 |
CYP2c9-inh | 0.036 |
CYP2c9-sub | 0.175 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.279 |
CYP3a4-inh | 0.072 |
CYP3a4-sub | 0.373 |
CL | 13.703 |
T12 | 0.351 |
hERG | 0.011 |
Ames | 0.18 |
ROA | 0.568 |
SkinSen | 0.314 |
Carcinogencity | 0.82 |
EI | 0.092 |
Respiratory | 0.86 |
NR-Aromatase | 0.136 |
Antiviral | Yes |
Prediction | 0.80389 |