Chemoinformaics analysis of 2-Bornyl propionate
Molecular Weight | 210.317 | nRot | 2 |
Heavy Atom Molecular Weight | 188.141 | nRig | 9 |
Exact Molecular Weight | 210.162 | nRing | 2 |
Solubility: LogS | -4.303 | nHRing | 0 |
Solubility: LogP | 3.716 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | 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 | 37.9834 |
nHD | 0 | BPOL | 24.6746 |
QED | 0.654 |
Synth | 4.16 |
Natural Product Likeliness | 1.979 |
NR-PPAR-gamma | 0.737 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.517 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.556 |
MDCK | 0.0000228 |
BBB | 0.431 |
PPB | 0.928431 |
VDSS | 0.58 |
FU | 0.131402 |
CYP1A2-inh | 0.133 |
CYP1A2-sub | 0.286 |
CYP2c19-inh | 0.131 |
CYP2c19-sub | 0.891 |
CYP2c9-inh | 0.194 |
CYP2c9-sub | 0.776 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.735 |
CYP3a4-inh | 0.23 |
CYP3a4-sub | 0.257 |
CL | 12.443 |
T12 | 0.264 |
hERG | 0.019 |
Ames | 0.006 |
ROA | 0.026 |
SkinSen | 0.869 |
Carcinogencity | 0.124 |
EI | 0.73 |
Respiratory | 0.594 |
NR-Aromatase | 0.016 |
Antiviral | Yes |
Prediction | 0.819859 |