Chemoinformaics analysis of gigantrionenin
Molecular Weight | 606.929 | nRot | 27 |
Heavy Atom Molecular Weight | 540.401 | nRig | 11 |
Exact Molecular Weight | 606.486 | nRing | 2 |
Solubility: LogS | -4.039 | nHRing | 2 |
Solubility: LogP | 9.321 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 109 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 66 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 37 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 110.61 |
nHD | 3 | BPOL | 70.5517 |
QED | 0.059 |
Synth | 4.463 |
Natural Product Likeliness | 1.546 |
NR-PPAR-gamma | 0.953 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.064 |
HIA | 0.04 |
CACO-2 | -5.141 |
MDCK | 0.00002 |
BBB | 0.008 |
PPB | 0.989493 |
VDSS | 1.054 |
FU | 0.0183311 |
CYP1A2-inh | 0.036 |
CYP1A2-sub | 0.188 |
CYP2c19-inh | 0.051 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.061 |
CYP2c9-sub | 0.983 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.276 |
CYP3a4-inh | 0.149 |
CYP3a4-sub | 0.014 |
CL | 6.854 |
T12 | 0.041 |
hERG | 0.026 |
Ames | 0.017 |
ROA | 0.01 |
SkinSen | 0.964 |
Carcinogencity | 0.024 |
EI | 0.011 |
Respiratory | 0.086 |
NR-Aromatase | 0.919 |
Antiviral | No |
Prediction | 0.645258 |