Chemoinformaics analysis of Ulexone B
Molecular Weight | 402.446 | nRot | 1 |
Heavy Atom Molecular Weight | 380.27 | nRig | 28 |
Exact Molecular Weight | 402.147 | nRing | 5 |
Solubility: LogS | -2.458 | nHRing | 3 |
Solubility: LogP | 5.994 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 60.4294 |
nHD | 1 | BPOL | 28.1466 |
QED | 0.579 |
Synth | 3.283 |
Natural Product Likeliness | 2.082 |
NR-PPAR-gamma | 0.976 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0 |
HIA | 0.087 |
CACO-2 | -4.864 |
MDCK | 0.0000178 |
BBB | 0.008 |
PPB | 1.00699 |
VDSS | 0.396 |
FU | 0.0152077 |
CYP1A2-inh | 0.824 |
CYP1A2-sub | 0.383 |
CYP2c19-inh | 0.919 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.903 |
CYP2c9-sub | 0.881 |
CYP2d6-inh | 0.822 |
CYP2d6-sub | 0.502 |
CYP3a4-inh | 0.671 |
CYP3a4-sub | 0.233 |
CL | 2.099 |
T12 | 0.162 |
hERG | 0.424 |
Ames | 0.035 |
ROA | 0.751 |
SkinSen | 0.585 |
Carcinogencity | 0.93 |
EI | 0.019 |
Respiratory | 0.934 |
NR-Aromatase | 0.917 |
Antiviral | Yes |
Prediction | 0.704321 |