Chemoinformaics analysis of Tricyclo(3.3.1.13,7)decan-1-acetamide
Molecular Weight | 193.29 | nRot | 2 |
Heavy Atom Molecular Weight | 174.138 | nRig | 13 |
Exact Molecular Weight | 193.147 | nRing | 4 |
Solubility: LogS | -3.033 | nHRing | 0 |
Solubility: LogP | 2.059 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 34.6111 |
nHD | 1 | BPOL | 19.3589 |
QED | 0.717 |
Synth | 3.722 |
Natural Product Likeliness | 0.014 |
NR-PPAR-gamma | 0.018 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.024 |
Pgp-sub | 0.025 |
HIA | 0.003 |
CACO-2 | -4.652 |
MDCK | 0.0000528 |
BBB | 0.987 |
PPB | 0.621929 |
VDSS | 1.043 |
FU | 0.523565 |
CYP1A2-inh | 0.115 |
CYP1A2-sub | 0.15 |
CYP2c19-inh | 0.368 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.3 |
CYP2c9-sub | 0.348 |
CYP2d6-inh | 0.361 |
CYP2d6-sub | 0.103 |
CYP3a4-inh | 0.234 |
CYP3a4-sub | 0.099 |
CL | 8.275 |
T12 | 0.089 |
hERG | 0.011 |
Ames | 0.005 |
ROA | 0.012 |
SkinSen | 0.028 |
Carcinogencity | 0.779 |
EI | 0.343 |
Respiratory | 0.036 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.566055 |