Chemoinformaics analysis of Spicatin
Molecular Weight | 516.543 | nRot | 7 |
Heavy Atom Molecular Weight | 484.287 | nRig | 25 |
Exact Molecular Weight | 516.2 | nRing | 4 |
Solubility: LogS | -2.482 | nHRing | 2 |
Solubility: LogP | 0.997 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 74.4474 |
nHD | 1 | BPOL | 44.2546 |
QED | 0.175 |
Synth | 5.755 |
Natural Product Likeliness | 2.917 |
NR-PPAR-gamma | 0.641 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.996 |
Pgp-sub | 0.001 |
HIA | 0.854 |
CACO-2 | -4.908 |
MDCK | 0.0000255 |
BBB | 0.072 |
PPB | 0.491991 |
VDSS | 1.15 |
FU | 0.212033 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.1 |
CYP2c19-inh | 0.258 |
CYP2c19-sub | 0.167 |
CYP2c9-inh | 0.561 |
CYP2c9-sub | 0.026 |
CYP2d6-inh | 0.073 |
CYP2d6-sub | 0.088 |
CYP3a4-inh | 0.796 |
CYP3a4-sub | 0.284 |
CL | 8.015 |
T12 | 0.459 |
hERG | 0.009 |
Ames | 0.091 |
ROA | 0.967 |
SkinSen | 0.308 |
Carcinogencity | 0.159 |
EI | 0.015 |
Respiratory | 0.393 |
NR-Aromatase | 0.613 |
Antiviral | Yes |
Prediction | 0.751995 |