Chemoinformaics analysis of Curculigenin A
Molecular Weight | 428.478 | nRot | 3 |
Heavy Atom Molecular Weight | 396.222 | nRig | 21 |
Exact Molecular Weight | 428.205 | nRing | 3 |
Solubility: LogS | -1.502 | nHRing | 2 |
Solubility: LogP | -0.141 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 21 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 63.6254 |
nHD | 5 | BPOL | 38.1786 |
QED | 0.294 |
Synth | 5.349 |
Natural Product Likeliness | 3.006 |
NR-PPAR-gamma | 0.03 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.841 |
HIA | 0.942 |
CACO-2 | -5.403 |
MDCK | 0.000223284 |
BBB | 0.28 |
PPB | 0.351329 |
VDSS | 0.66 |
FU | 0.396204 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.069 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.344 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.161 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.13 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.107 |
CL | 2.043 |
T12 | 0.348 |
hERG | 0.008 |
Ames | 0.16 |
ROA | 0.133 |
SkinSen | 0.025 |
Carcinogencity | 0.157 |
EI | 0.006 |
Respiratory | 0.229 |
NR-Aromatase | 0.011 |
Antiviral | Yes |
Prediction | 0.693244 |