Chemoinformaics analysis of Beta-Spathulene
Molecular Weight | 202.341 | nRot | 0 |
Heavy Atom Molecular Weight | 180.165 | nRig | 14 |
Exact Molecular Weight | 202.172 | nRing | 3 |
Solubility: LogS | -5.72 | nHRing | 0 |
Solubility: LogP | 4.994 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 39.7194 |
nHD | 0 | BPOL | 22.0706 |
QED | 0.517 |
Synth | 4.273 |
Natural Product Likeliness | 3.266 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.432 |
MDCK | 0.0000158 |
BBB | 0.879 |
PPB | 0.943447 |
VDSS | 3.417 |
FU | 0.0349495 |
CYP1A2-inh | 0.348 |
CYP1A2-sub | 0.638 |
CYP2c19-inh | 0.29 |
CYP2c19-sub | 0.888 |
CYP2c9-inh | 0.344 |
CYP2c9-sub | 0.612 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.864 |
CYP3a4-inh | 0.267 |
CYP3a4-sub | 0.352 |
CL | 15.116 |
T12 | 0.032 |
hERG | 0.015 |
Ames | 0.008 |
ROA | 0.443 |
SkinSen | 0.047 |
Carcinogencity | 0.112 |
EI | 0.286 |
Respiratory | 0.243 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.862764 |