Chemoinformaics analysis of Terchebin
Molecular Weight | 954.664 | nRot | 7 |
Heavy Atom Molecular Weight | 924.424 | nRig | 51 |
Exact Molecular Weight | 954.097 | nRing | 8 |
Solubility: LogS | -1.86 | nHRing | 3 |
Solubility: LogP | 1.748 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 98 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 68 | No. of Aromatic Carbocycles | 4 |
nHetero | 27 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 41 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 27 | No. of Arom Bond | 24 |
nHA | 27 | APOL | 110.128 |
nHD | 14 | BPOL | 47.4562 |
QED | 0.046 |
Synth | 6.882 |
Natural Product Likeliness | 1.137 |
NR-PPAR-gamma | 0.111 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.315 |
Pgp-sub | 0.007 |
HIA | 0.999 |
CACO-2 | -7.065 |
MDCK | 0.0000167 |
BBB | 0.002 |
PPB | 0.827498 |
VDSS | 0.417 |
FU | 0.298421 |
CYP1A2-inh | 0.047 |
CYP1A2-sub | 0.009 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.02 |
CYP2c9-inh | 0.386 |
CYP2c9-sub | 0.011 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.05 |
CYP3a4-inh | 0.03 |
CYP3a4-sub | 0.056 |
CL | 4.005 |
T12 | 0.935 |
hERG | 0.01 |
Ames | 0.088 |
ROA | 0.001 |
SkinSen | 0.861 |
Carcinogencity | 0.016 |
EI | 0.89 |
Respiratory | 0.003 |
NR-Aromatase | 0.187 |
Antiviral | Yes |
Prediction | 0.776666 |