Chemoinformaics analysis of LYONIOL-A
Molecular Weight | 410.507 | nRot | 1 |
Heavy Atom Molecular Weight | 376.235 | nRig | 22 |
Exact Molecular Weight | 410.23 | nRing | 5 |
Solubility: LogS | -2.903 | nHRing | 1 |
Solubility: LogP | 1.694 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 65.025 |
nHD | 4 | BPOL | 38.449 |
QED | 0.372 |
Synth | 6.468 |
Natural Product Likeliness | 3.331 |
NR-PPAR-gamma | 0.103 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.318 |
Pgp-sub | 0.101 |
HIA | 0.855 |
CACO-2 | -5.178 |
MDCK | 0.0000962 |
BBB | 0.84 |
PPB | 0.417378 |
VDSS | 1.27 |
FU | 0.451298 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.135 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.595 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.087 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.15 |
CYP3a4-inh | 0.126 |
CYP3a4-sub | 0.131 |
CL | 2.656 |
T12 | 0.073 |
hERG | 0.015 |
Ames | 0.058 |
ROA | 0.93 |
SkinSen | 0.024 |
Carcinogencity | 0.033 |
EI | 0.01 |
Respiratory | 0.807 |
NR-Aromatase | 0.81 |
Antiviral | Yes |
Prediction | 0.669056 |