Chemoinformaics analysis of 6,7-Dimethyl-1,2,3,5,8,8a-hexahydronaphthalene
Molecular Weight | 162.276 | nRot | 0 |
Heavy Atom Molecular Weight | 144.132 | nRig | 11 |
Exact Molecular Weight | 162.141 | nRing | 2 |
Solubility: LogS | -4.625 | nHRing | 0 |
Solubility: LogP | 5.083 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 32.0423 |
nHD | 0 | BPOL | 18.0577 |
QED | 0.475 |
Synth | 3.619 |
Natural Product Likeliness | 0.747 |
NR-PPAR-gamma | 0.105 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.679 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.416 |
MDCK | 0.0000192 |
BBB | 0.852 |
PPB | 0.951003 |
VDSS | 4.96 |
FU | 0.0266892 |
CYP1A2-inh | 0.842 |
CYP1A2-sub | 0.382 |
CYP2c19-inh | 0.555 |
CYP2c19-sub | 0.532 |
CYP2c9-inh | 0.382 |
CYP2c9-sub | 0.776 |
CYP2d6-inh | 0.086 |
CYP2d6-sub | 0.601 |
CYP3a4-inh | 0.194 |
CYP3a4-sub | 0.233 |
CL | 14.879 |
T12 | 0.193 |
hERG | 0.003 |
Ames | 0.014 |
ROA | 0.018 |
SkinSen | 0.944 |
Carcinogencity | 0.861 |
EI | 0.99 |
Respiratory | 0.841 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.773875 |