Chemoinformaics analysis of Bornyval
Molecular Weight | 238.371 | nRot | 3 |
Heavy Atom Molecular Weight | 212.163 | nRig | 9 |
Exact Molecular Weight | 238.193 | nRing | 2 |
Solubility: LogS | -5.327 | nHRing | 0 |
Solubility: LogP | 4.456 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 43.9906 |
nHD | 0 | BPOL | 28.6874 |
QED | 0.699 |
Synth | 4.148 |
Natural Product Likeliness | 1.903 |
NR-PPAR-gamma | 0.184 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.632 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.541 |
MDCK | 0.0000227 |
BBB | 0.566 |
PPB | 0.946261 |
VDSS | 0.655 |
FU | 0.0857874 |
CYP1A2-inh | 0.112 |
CYP1A2-sub | 0.188 |
CYP2c19-inh | 0.172 |
CYP2c19-sub | 0.905 |
CYP2c9-inh | 0.34 |
CYP2c9-sub | 0.896 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.309 |
CYP3a4-inh | 0.253 |
CYP3a4-sub | 0.236 |
CL | 13.688 |
T12 | 0.166 |
hERG | 0.014 |
Ames | 0.008 |
ROA | 0.021 |
SkinSen | 0.893 |
Carcinogencity | 0.115 |
EI | 0.915 |
Respiratory | 0.386 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.861861 |