Chemoinformaics analysis of SIGMOIDIN A
Molecular Weight | 424.493 | nRot | 5 |
Heavy Atom Molecular Weight | 396.269 | nRig | 20 |
Exact Molecular Weight | 424.189 | nRing | 3 |
Solubility: LogS | -3.522 | nHRing | 1 |
Solubility: LogP | 5.829 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 65.2322 |
nHD | 4 | BPOL | 30.6938 |
QED | 0.387 |
Synth | 3.7 |
Natural Product Likeliness | 2.212 |
NR-PPAR-gamma | 0.973 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.632 |
Pgp-sub | 0.257 |
HIA | 0.018 |
CACO-2 | -4.964 |
MDCK | 0.00000915 |
BBB | 0.004 |
PPB | 0.945537 |
VDSS | 0.997 |
FU | 0.0599127 |
CYP1A2-inh | 0.541 |
CYP1A2-sub | 0.233 |
CYP2c19-inh | 0.92 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.891 |
CYP2c9-sub | 0.873 |
CYP2d6-inh | 0.916 |
CYP2d6-sub | 0.285 |
CYP3a4-inh | 0.441 |
CYP3a4-sub | 0.126 |
CL | 19.228 |
T12 | 0.682 |
hERG | 0.032 |
Ames | 0.033 |
ROA | 0.647 |
SkinSen | 0.951 |
Carcinogencity | 0.103 |
EI | 0.819 |
Respiratory | 0.704 |
NR-Aromatase | 0.41 |
Antiviral | Yes |
Prediction | 0.745915 |