Chemoinformaics analysis of (1E,5Z,11Z)-5,11-DIMETHYL-8-PROP-1-EN-2-YLCYCLOTETRADECA-1,5,11-TRIENE-1-CARBOXYLIC ACID
Molecular Weight | 302.458 | nRot | 2 |
Heavy Atom Molecular Weight | 272.218 | nRig | 16 |
Exact Molecular Weight | 302.225 | nRing | 1 |
Solubility: LogS | -4.098 | nHRing | 0 |
Solubility: LogP | 6.382 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | 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 | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 55.0078 |
nHD | 1 | BPOL | 30.9642 |
QED | 0.666 |
Synth | 4.376 |
Natural Product Likeliness | 2.18 |
NR-PPAR-gamma | 0.576 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -4.573 |
MDCK | 0.0000114 |
BBB | 0.363 |
PPB | 0.980327 |
VDSS | 1.018 |
FU | 0.0194976 |
CYP1A2-inh | 0.062 |
CYP1A2-sub | 0.242 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.418 |
CYP2c9-inh | 0.078 |
CYP2c9-sub | 0.961 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.515 |
CYP3a4-inh | 0.061 |
CYP3a4-sub | 0.098 |
CL | 3.467 |
T12 | 0.279 |
hERG | 0.002 |
Ames | 0.002 |
ROA | 0.006 |
SkinSen | 0.304 |
Carcinogencity | 0.878 |
EI | 0.354 |
Respiratory | 0.064 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.545451 |