Chemoinformaics analysis of Speciogynine
Molecular Weight | 398.503 | nRot | 5 |
Heavy Atom Molecular Weight | 368.263 | nRig | 22 |
Exact Molecular Weight | 398.221 | nRing | 4 |
Solubility: LogS | -3.314 | nHRing | 3 |
Solubility: LogP | 3.7 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 4 | No. of Arom Bond | 10 |
nHA | 5 | APOL | 63.8218 |
nHD | 1 | BPOL | 38.4522 |
QED | 0.471 |
Synth | 4.013 |
Natural Product Likeliness | 1.542 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.987 |
Pgp-sub | 0.084 |
HIA | 0.005 |
CACO-2 | -4.862 |
MDCK | 0.000017 |
BBB | 0.992 |
PPB | 0.855756 |
VDSS | 1.374 |
FU | 0.150777 |
CYP1A2-inh | 0.753 |
CYP1A2-sub | 0.955 |
CYP2c19-inh | 0.66 |
CYP2c19-sub | 0.927 |
CYP2c9-inh | 0.214 |
CYP2c9-sub | 0.658 |
CYP2d6-inh | 0.949 |
CYP2d6-sub | 0.908 |
CYP3a4-inh | 0.898 |
CYP3a4-sub | 0.923 |
CL | 5.159 |
T12 | 0.38 |
hERG | 0.909 |
Ames | 0.116 |
ROA | 0.973 |
SkinSen | 0.299 |
Carcinogencity | 0.907 |
EI | 0.017 |
Respiratory | 0.973 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.703375 |