Chemoinformaics analysis of 2-Bornene
Molecular Weight | 136.238 | nRot | 0 |
Heavy Atom Molecular Weight | 120.11 | nRig | 8 |
Exact Molecular Weight | 136.125 | nRing | 2 |
Solubility: LogS | -4.314 | nHRing | 0 |
Solubility: LogP | 3.922 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 27.3687 |
nHD | 0 | BPOL | 16.0513 |
QED | 0.449 |
Synth | 5.044 |
Natural Product Likeliness | 3.076 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.363 |
MDCK | 0.0000188 |
BBB | 0.356 |
PPB | 0.924556 |
VDSS | 1.317 |
FU | 0.150571 |
CYP1A2-inh | 0.279 |
CYP1A2-sub | 0.825 |
CYP2c19-inh | 0.286 |
CYP2c19-sub | 0.93 |
CYP2c9-inh | 0.214 |
CYP2c9-sub | 0.748 |
CYP2d6-inh | 0.029 |
CYP2d6-sub | 0.856 |
CYP3a4-inh | 0.392 |
CYP3a4-sub | 0.321 |
CL | 4.797 |
T12 | 0.184 |
hERG | 0.005 |
Ames | 0.008 |
ROA | 0.079 |
SkinSen | 0.15 |
Carcinogencity | 0.151 |
EI | 0.975 |
Respiratory | 0.844 |
NR-Aromatase | 0.067 |
Antiviral | No |
Prediction | 0.896851 |