Chemoinformaics analysis of (-)-BORNYL-FERULATE
Molecular Weight | 330.424 | nRot | 4 |
Heavy Atom Molecular Weight | 304.216 | nRig | 16 |
Exact Molecular Weight | 330.183 | nRing | 3 |
Solubility: LogS | -5.056 | nHRing | 0 |
Solubility: LogP | 4.349 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 53.9446 |
nHD | 1 | BPOL | 30.4234 |
QED | 0.665 |
Synth | 4.099 |
Natural Product Likeliness | 1.759 |
NR-PPAR-gamma | 0.966 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.931 |
Pgp-sub | 0.007 |
HIA | 0.006 |
CACO-2 | -4.734 |
MDCK | 0.000022 |
BBB | 0.164 |
PPB | 0.987733 |
VDSS | 2.116 |
FU | 0.0219264 |
CYP1A2-inh | 0.368 |
CYP1A2-sub | 0.905 |
CYP2c19-inh | 0.694 |
CYP2c19-sub | 0.85 |
CYP2c9-inh | 0.501 |
CYP2c9-sub | 0.954 |
CYP2d6-inh | 0.36 |
CYP2d6-sub | 0.912 |
CYP3a4-inh | 0.611 |
CYP3a4-sub | 0.316 |
CL | 12.243 |
T12 | 0.388 |
hERG | 0.148 |
Ames | 0.011 |
ROA | 0.076 |
SkinSen | 0.95 |
Carcinogencity | 0.109 |
EI | 0.429 |
Respiratory | 0.935 |
NR-Aromatase | 0.802 |
Antiviral | Yes |
Prediction | 0.681861 |