Chemoinformaics analysis of Querglanin
Molecular Weight | 480.466 | nRot | 6 |
Heavy Atom Molecular Weight | 452.242 | nRig | 19 |
Exact Molecular Weight | 480.163 | nRing | 3 |
Solubility: LogS | -3.116 | nHRing | 1 |
Solubility: LogP | 2.031 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 11 | No. of Arom Bond | 12 |
nHA | 11 | APOL | 65.9022 |
nHD | 7 | BPOL | 34.1658 |
QED | 0.231 |
Synth | 3.993 |
Natural Product Likeliness | 1.479 |
NR-PPAR-gamma | 0.504 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.043 |
Pgp-sub | 0.541 |
HIA | 0.146 |
CACO-2 | -6.303 |
MDCK | 0.0000118 |
BBB | 0.025 |
PPB | 0.986349 |
VDSS | 0.433 |
FU | 0.0183005 |
CYP1A2-inh | 0.343 |
CYP1A2-sub | 0.08 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.162 |
CYP2c9-sub | 0.152 |
CYP2d6-inh | 0.444 |
CYP2d6-sub | 0.168 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.063 |
CL | 8.151 |
T12 | 0.929 |
hERG | 0.067 |
Ames | 0.509 |
ROA | 0.022 |
SkinSen | 0.946 |
Carcinogencity | 0.089 |
EI | 0.898 |
Respiratory | 0.027 |
NR-Aromatase | 0.735 |
Antiviral | Yes |
Prediction | 0.897309 |