Chemoinformaics analysis of 1,5,7-Octatrien-3-ol, 3,7-dimethyl-, (3R,5E)-
Molecular Weight | 152.237 | nRot | 4 |
Heavy Atom Molecular Weight | 136.109 | nRig | 3 |
Exact Molecular Weight | 152.12 | nRing | 0 |
Solubility: LogS | -2.811 | nHRing | 0 |
Solubility: LogP | 1.816 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 28.1707 |
nHD | 1 | BPOL | 16.0513 |
QED | 0.484 |
Synth | 3.953 |
Natural Product Likeliness | 2.87 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.277 |
MDCK | 0.0000273 |
BBB | 0.985 |
PPB | 0.683768 |
VDSS | 1.476 |
FU | 0.427686 |
CYP1A2-inh | 0.089 |
CYP1A2-sub | 0.602 |
CYP2c19-inh | 0.106 |
CYP2c19-sub | 0.844 |
CYP2c9-inh | 0.031 |
CYP2c9-sub | 0.889 |
CYP2d6-inh | 0.076 |
CYP2d6-sub | 0.711 |
CYP3a4-inh | 0.165 |
CYP3a4-sub | 0.281 |
CL | 4.954 |
T12 | 0.824 |
hERG | 0.011 |
Ames | 0.082 |
ROA | 0.039 |
SkinSen | 0.926 |
Carcinogencity | 0.593 |
EI | 0.995 |
Respiratory | 0.047 |
NR-Aromatase | 0.058 |
Antiviral | No |
Prediction | 0.947989 |