Chemoinformaics analysis of 2-Methylenebornane
Molecular Weight | 150.265 | nRot | 0 |
Heavy Atom Molecular Weight | 132.121 | nRig | 9 |
Exact Molecular Weight | 150.141 | nRing | 2 |
Solubility: LogS | -4.258 | nHRing | 0 |
Solubility: LogP | 3.831 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | 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 | 30.3723 |
nHD | 0 | BPOL | 18.0577 |
QED | 0.464 |
Synth | 4.507 |
Natural Product Likeliness | 2.093 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.498 |
MDCK | 0.000018 |
BBB | 0.776 |
PPB | 0.797868 |
VDSS | 1.336 |
FU | 0.332474 |
CYP1A2-inh | 0.184 |
CYP1A2-sub | 0.713 |
CYP2c19-inh | 0.286 |
CYP2c19-sub | 0.947 |
CYP2c9-inh | 0.203 |
CYP2c9-sub | 0.783 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.841 |
CYP3a4-inh | 0.068 |
CYP3a4-sub | 0.343 |
CL | 9.871 |
T12 | 0.106 |
hERG | 0.011 |
Ames | 0.008 |
ROA | 0.038 |
SkinSen | 0.085 |
Carcinogencity | 0.307 |
EI | 0.978 |
Respiratory | 0.969 |
NR-Aromatase | 0.03 |
Antiviral | No |
Prediction | 0.812875 |