Chemoinformaics analysis of Heteroclitin F
Molecular Weight | 514.527 | nRot | 5 |
Heavy Atom Molecular Weight | 484.287 | nRig | 26 |
Exact Molecular Weight | 514.184 | nRing | 4 |
Solubility: LogS | -4.054 | nHRing | 2 |
Solubility: LogP | 3.29 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 10 | APOL | 73.1138 |
nHD | 0 | BPOL | 43.9842 |
QED | 0.251 |
Synth | 4.907 |
Natural Product Likeliness | 2.413 |
NR-PPAR-gamma | 0.02 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.996 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.851 |
MDCK | 0.0000245 |
BBB | 0.06 |
PPB | 0.883179 |
VDSS | 0.895 |
FU | 0.0946371 |
CYP1A2-inh | 0.119 |
CYP1A2-sub | 0.926 |
CYP2c19-inh | 0.972 |
CYP2c19-sub | 0.933 |
CYP2c9-inh | 0.971 |
CYP2c9-sub | 0.106 |
CYP2d6-inh | 0.713 |
CYP2d6-sub | 0.055 |
CYP3a4-inh | 0.952 |
CYP3a4-sub | 0.929 |
CL | 6.102 |
T12 | 0.246 |
hERG | 0.024 |
Ames | 0.136 |
ROA | 0.417 |
SkinSen | 0.049 |
Carcinogencity | 0.152 |
EI | 0.027 |
Respiratory | 0.685 |
NR-Aromatase | 0.789 |
Antiviral | Yes |
Prediction | 0.853376 |