Chemoinformaics analysis of Acetic acid, (1,2,3,4,5,6,7,8-octahydro-3,8,8-trimethylnaphth-2-yl)methyl ester
Molecular Weight | 250.382 | nRot | 2 |
Heavy Atom Molecular Weight | 224.174 | nRig | 12 |
Exact Molecular Weight | 250.193 | nRing | 2 |
Solubility: LogS | -4.445 | nHRing | 0 |
Solubility: LogP | 4.409 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 45.6606 |
nHD | 0 | BPOL | 28.6874 |
QED | 0.545 |
Synth | 3.807 |
Natural Product Likeliness | 1.672 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.197 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.596 |
MDCK | 0.0000194 |
BBB | 0.771 |
PPB | 0.935551 |
VDSS | 2.074 |
FU | 0.0343794 |
CYP1A2-inh | 0.183 |
CYP1A2-sub | 0.231 |
CYP2c19-inh | 0.181 |
CYP2c19-sub | 0.861 |
CYP2c9-inh | 0.161 |
CYP2c9-sub | 0.64 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.708 |
CYP3a4-inh | 0.225 |
CYP3a4-sub | 0.3 |
CL | 5.73 |
T12 | 0.166 |
hERG | 0.007 |
Ames | 0.012 |
ROA | 0.017 |
SkinSen | 0.203 |
Carcinogencity | 0.593 |
EI | 0.655 |
Respiratory | 0.37 |
NR-Aromatase | 0.019 |
Antiviral | Yes |
Prediction | 0.847816 |