Chemoinformaics analysis of 1,1,6-Trimethyltetralin
Molecular Weight | 174.287 | nRot | 0 |
Heavy Atom Molecular Weight | 156.143 | nRig | 11 |
Exact Molecular Weight | 174.141 | nRing | 2 |
Solubility: LogS | -5.677 | nHRing | 0 |
Solubility: LogP | 5.051 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
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 | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 0 | APOL | 33.7123 |
nHD | 0 | BPOL | 18.0577 |
QED | 0.563 |
Synth | 2.102 |
Natural Product Likeliness | 0.706 |
NR-PPAR-gamma | 0.109 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.769 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.595 |
MDCK | 0.0000136 |
BBB | 0.433 |
PPB | 0.960365 |
VDSS | 3.187 |
FU | 0.0378923 |
CYP1A2-inh | 0.775 |
CYP1A2-sub | 0.933 |
CYP2c19-inh | 0.693 |
CYP2c19-sub | 0.861 |
CYP2c9-inh | 0.315 |
CYP2c9-sub | 0.785 |
CYP2d6-inh | 0.668 |
CYP2d6-sub | 0.916 |
CYP3a4-inh | 0.204 |
CYP3a4-sub | 0.398 |
CL | 4.889 |
T12 | 0.138 |
hERG | 0.059 |
Ames | 0.021 |
ROA | 0.127 |
SkinSen | 0.529 |
Carcinogencity | 0.066 |
EI | 0.987 |
Respiratory | 0.473 |
NR-Aromatase | 0.045 |
Antiviral | No |
Prediction | 0.615816 |