Chemoinformaics analysis of Spathulin
Molecular Weight | 382.409 | nRot | 2 |
Heavy Atom Molecular Weight | 356.201 | nRig | 19 |
Exact Molecular Weight | 382.163 | nRing | 3 |
Solubility: LogS | -2.55 | nHRing | 1 |
Solubility: LogP | 0.863 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 55.4826 |
nHD | 2 | BPOL | 33.8954 |
QED | 0.399 |
Synth | 4.938 |
Natural Product Likeliness | 3.042 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.034 |
HIA | 0.896 |
CACO-2 | -5.629 |
MDCK | 0.000089 |
BBB | 0.22 |
PPB | 0.210194 |
VDSS | 0.571 |
FU | 0.619679 |
CYP1A2-inh | 0.185 |
CYP1A2-sub | 0.045 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.143 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.047 |
CYP2d6-inh | 0.215 |
CYP2d6-sub | 0.076 |
CYP3a4-inh | 0.053 |
CYP3a4-sub | 0.225 |
CL | 3.078 |
T12 | 0.925 |
hERG | 0.039 |
Ames | 0.045 |
ROA | 0.531 |
SkinSen | 0.298 |
Carcinogencity | 0.105 |
EI | 0.033 |
Respiratory | 0.976 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.665596 |