Chemoinformaics analysis of Curguligine B
Molecular Weight | 501.312 | nRot | 7 |
Heavy Atom Molecular Weight | 475.104 | nRig | 20 |
Exact Molecular Weight | 500.085 | nRing | 3 |
Solubility: LogS | -2.777 | nHRing | 2 |
Solubility: LogP | 3.319 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 1 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 19 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 11 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 62.2486 |
nHD | 6 | BPOL | 35.7834 |
QED | 0.69 |
Synth | 4.558 |
Natural Product Likeliness | 2.104 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.01 |
CACO-2 | -4.682 |
MDCK | 0.0000741 |
BBB | 0.571 |
PPB | 0.488167 |
VDSS | 1.042 |
FU | 0.433188 |
CYP1A2-inh | 0.12 |
CYP1A2-sub | 0.334 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.917 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.076 |
CYP2d6-inh | 0.189 |
CYP2d6-sub | 0.862 |
CYP3a4-inh | 0.187 |
CYP3a4-sub | 0.571 |
CL | 14.116 |
T12 | 0.121 |
hERG | 0.035 |
Ames | 0.02 |
ROA | 0.732 |
SkinSen | 0.043 |
Carcinogencity | 0.047 |
EI | 0.01 |
Respiratory | 0.961 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.594729 |