Chemoinformaics analysis of 3-[(2E)-3,7-DIMETHYLOCTA-2,6-DIENYL]-2-HYDROXY-4-METHOXY-6-PENTYLBENZOIC ACID
Molecular Weight | 374.521 | nRot | 11 |
Heavy Atom Molecular Weight | 340.249 | nRig | 1 |
Exact Molecular Weight | 374.246 | nRing | 1 |
Solubility: LogS | 0.792 | nHRing | 0 |
Solubility: LogP | -1.125 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 64.289 |
nHD | 2 | BPOL | 36.713 |
QED | 0.276 |
Synth | 2.535 |
Natural Product Likeliness | 0.14 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.97 |
HIA | 0.018 |
CACO-2 | -6.224 |
MDCK | 0.000138243 |
BBB | 0.311 |
PPB | 0.0926201 |
VDSS | 1.347 |
FU | 0.896087 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.08 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.26 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.065 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.895 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.125 |
CL | 6.012 |
T12 | 0.381 |
hERG | 0.068 |
Ames | 0.621 |
ROA | 0.665 |
SkinSen | 0.674 |
Carcinogencity | 0.103 |
EI | 0.02 |
Respiratory | 0.931 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.655841 |