Chemoinformaics analysis of SPICATOLIDE A
Molecular Weight | 396.392 | nRot | 3 |
Heavy Atom Molecular Weight | 372.2 | nRig | 20 |
Exact Molecular Weight | 396.142 | nRing | 3 |
Solubility: LogS | -1.838 | nHRing | 3 |
Solubility: LogP | 1.083 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | 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 | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 54.951 |
nHD | 1 | BPOL | 34.493 |
QED | 0.542 |
Synth | 5.902 |
Natural Product Likeliness | 2.839 |
NR-PPAR-gamma | 0.934 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.958 |
Pgp-sub | 0.008 |
HIA | 0.375 |
CACO-2 | -4.928 |
MDCK | 0.0000408 |
BBB | 0.806 |
PPB | 0.392124 |
VDSS | 0.496 |
FU | 0.546988 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.809 |
CYP2c19-inh | 0.039 |
CYP2c19-sub | 0.787 |
CYP2c9-inh | 0.026 |
CYP2c9-sub | 0.037 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.058 |
CYP3a4-inh | 0.279 |
CYP3a4-sub | 0.871 |
CL | 4.154 |
T12 | 0.706 |
hERG | 0.003 |
Ames | 0.949 |
ROA | 0.917 |
SkinSen | 0.367 |
Carcinogencity | 0.915 |
EI | 0.046 |
Respiratory | 0.513 |
NR-Aromatase | 0.603 |
Antiviral | Yes |
Prediction | 0.677116 |