Chemoinformaics analysis of (1R,9R)-1,5,12,12-TETRAMETHYL-6-AZATRICYCLO[7.2.1.02,7]DODECA-2(7),3,5-TRIENE
Molecular Weight | 215.34 | nRot | 0 |
Heavy Atom Molecular Weight | 194.172 | nRig | 14 |
Exact Molecular Weight | 215.167 | nRing | 3 |
Solubility: LogS | -4.736 | nHRing | 1 |
Solubility: LogP | 4.321 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 40.1527 |
nHD | 0 | BPOL | 22.2073 |
QED | 0.644 |
Synth | 4.141 |
Natural Product Likeliness | 1.279 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.596 |
Pgp-sub | 0 |
HIA | 0.008 |
CACO-2 | -4.722 |
MDCK | 0.0000187 |
BBB | 0.815 |
PPB | 0.920812 |
VDSS | 3.506 |
FU | 0.0907866 |
CYP1A2-inh | 0.245 |
CYP1A2-sub | 0.859 |
CYP2c19-inh | 0.262 |
CYP2c19-sub | 0.948 |
CYP2c9-inh | 0.134 |
CYP2c9-sub | 0.641 |
CYP2d6-inh | 0.061 |
CYP2d6-sub | 0.879 |
CYP3a4-inh | 0.245 |
CYP3a4-sub | 0.602 |
CL | 4.862 |
T12 | 0.103 |
hERG | 0.052 |
Ames | 0.02 |
ROA | 0.224 |
SkinSen | 0.577 |
Carcinogencity | 0.2 |
EI | 0.287 |
Respiratory | 0.974 |
NR-Aromatase | 0.152 |
Antiviral | Yes |
Prediction | 0.804457 |