Chemoinformaics analysis of (1E,3Z,6R,7R)-6-[2-(FURAN-3-YL)ETHYL]-6,7-DIMETHYL-10-METHYLIDENECYCLODECA-1,3-DIENE-1-CARBOXYLIC ACID
Molecular Weight | 314.425 | nRot | 4 |
Heavy Atom Molecular Weight | 288.217 | nRig | 16 |
Exact Molecular Weight | 314.188 | nRing | 2 |
Solubility: LogS | -4.711 | nHRing | 1 |
Solubility: LogP | 4.961 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 3 | No. of Arom Bond | 5 |
nHA | 2 | APOL | 53.1426 |
nHD | 1 | BPOL | 28.6874 |
QED | 0.835 |
Synth | 4.582 |
Natural Product Likeliness | 1.926 |
NR-PPAR-gamma | 0.157 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.028 |
HIA | 0.018 |
CACO-2 | -4.916 |
MDCK | 0.0000267 |
BBB | 0.035 |
PPB | 0.990628 |
VDSS | 1.738 |
FU | 0.0231685 |
CYP1A2-inh | 0.222 |
CYP1A2-sub | 0.551 |
CYP2c19-inh | 0.17 |
CYP2c19-sub | 0.136 |
CYP2c9-inh | 0.616 |
CYP2c9-sub | 0.413 |
CYP2d6-inh | 0.913 |
CYP2d6-sub | 0.693 |
CYP3a4-inh | 0.315 |
CYP3a4-sub | 0.33 |
CL | 2.992 |
T12 | 0.749 |
hERG | 0.655 |
Ames | 0.008 |
ROA | 0.93 |
SkinSen | 0.313 |
Carcinogencity | 0.852 |
EI | 0.067 |
Respiratory | 0.955 |
NR-Aromatase | 0.155 |
Antiviral | No |
Prediction | 0.694972 |