Chemoinformaics analysis of (1,3,3-TRIMETHYL-2-BICYCLO[2.2.1]HEPTANYL) ACETATE
Molecular Weight | 196.29 | nRot | 1 |
Heavy Atom Molecular Weight | 176.13 | nRig | 17 |
Exact Molecular Weight | 196.146 | nRing | 2 |
Solubility: LogS | -4.069 | nHRing | 0 |
Solubility: LogP | 3.568 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 34 | 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 | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 34.9799 |
nHD | 0 | BPOL | 22.6681 |
QED | 0.741 |
Synth | 4.347 |
Natural Product Likeliness | 3 |
NR-PPAR-gamma | 0.29 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -5.083 |
MDCK | 0.0000171 |
BBB | 0.233 |
PPB | 0.951908 |
VDSS | 0.724 |
FU | 0.0229139 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.582 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.919 |
CYP2c9-inh | 0.095 |
CYP2c9-sub | 0.667 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.225 |
CYP3a4-inh | 0.055 |
CYP3a4-sub | 0.27 |
CL | 1.062 |
T12 | 0.121 |
hERG | 0.004 |
Ames | 0.02 |
ROA | 0.086 |
SkinSen | 0.032 |
Carcinogencity | 0.124 |
EI | 0.046 |
Respiratory | 0.508 |
NR-Aromatase | 0.052 |
Antiviral | Yes |
Prediction | 0.599003 |