Chemoinformaics analysis of 2-Methoxydecalin
Molecular Weight | 168.28 | nRot | 1 |
Heavy Atom Molecular Weight | 148.12 | nRig | 11 |
Exact Molecular Weight | 168.151 | nRing | 2 |
Solubility: LogS | -3.311 | nHRing | 0 |
Solubility: LogP | 3.151 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 20 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 32.5079 |
nHD | 0 | BPOL | 21.8001 |
QED | 0.585 |
Synth | 3.072 |
Natural Product Likeliness | 0.898 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.518 |
MDCK | 0.000031 |
BBB | 0.684 |
PPB | 0.904584 |
VDSS | 1.486 |
FU | 0.0674375 |
CYP1A2-inh | 0.239 |
CYP1A2-sub | 0.863 |
CYP2c19-inh | 0.093 |
CYP2c19-sub | 0.878 |
CYP2c9-inh | 0.11 |
CYP2c9-sub | 0.21 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.824 |
CYP3a4-inh | 0.115 |
CYP3a4-sub | 0.339 |
CL | 10.712 |
T12 | 0.18 |
hERG | 0.076 |
Ames | 0.035 |
ROA | 0.019 |
SkinSen | 0.948 |
Carcinogencity | 0.158 |
EI | 0.982 |
Respiratory | 0.326 |
NR-Aromatase | 0.025 |
Antiviral | No |
Prediction | 0.772167 |