Chemoinformaics analysis of 1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-ENE
Molecular Weight | 136.238 | nRot | 0 |
Heavy Atom Molecular Weight | 120.11 | nRig | 43 |
Exact Molecular Weight | 136.125 | nRing | 2 |
Solubility: LogS | -1.556 | nHRing | 0 |
Solubility: LogP | -0.716 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 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 | 0.049 |
Synth | 6.201 |
Natural Product Likeliness | 1.828 |
NR-PPAR-gamma | 0.88 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.983 |
HIA | 1 |
CACO-2 | -6.664 |
MDCK | 0.000212327 |
BBB | 0.209 |
PPB | 0.846451 |
VDSS | 0.24 |
FU | 0.149298 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.009 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.372 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.119 |
CYP3a4-inh | 0.033 |
CYP3a4-sub | 0.02 |
CL | -0.053 |
T12 | 0.434 |
hERG | 0.037 |
Ames | 0.123 |
ROA | 0.274 |
SkinSen | 0.017 |
Carcinogencity | 0.118 |
EI | 0.002 |
Respiratory | 0.013 |
NR-Aromatase | 0.821 |
Antiviral | No |
Prediction | 0.896851 |