Chemoinformaics analysis of Curculigenin B
Molecular Weight | 708.842 | nRot | 7 |
Heavy Atom Molecular Weight | 652.394 | nRig | 37 |
Exact Molecular Weight | 708.372 | nRing | 7 |
Solubility: LogS | -3.171 | nHRing | 3 |
Solubility: LogP | 2.11 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 106 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 50 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 37 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 109.556 |
nHD | 6 | BPOL | 67.4636 |
QED | 0.204 |
Synth | 5.88 |
Natural Product Likeliness | 2.146 |
NR-PPAR-gamma | 0.208 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.073 |
Pgp-sub | 0.192 |
HIA | 0.976 |
CACO-2 | -5.788 |
MDCK | 0.0000817 |
BBB | 0.071 |
PPB | 0.860243 |
VDSS | 0.615 |
FU | 0.107267 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.469 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.311 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.064 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.15 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.12 |
CL | 1.08 |
T12 | 0.07 |
hERG | 0.204 |
Ames | 0.075 |
ROA | 0.951 |
SkinSen | 0.017 |
Carcinogencity | 0.05 |
EI | 0.003 |
Respiratory | 0.775 |
NR-Aromatase | 0.828 |
Antiviral | Yes |
Prediction | 0.845117 |