Chemoinformaics analysis of 6,10,14-Hexadecatrien-1-ol, 3,7,11,15-tetramethyl-
Molecular Weight | 292.507 | nRot | 11 |
Heavy Atom Molecular Weight | 256.219 | nRig | 3 |
Exact Molecular Weight | 292.277 | nRing | 0 |
Solubility: LogS | -6.205 | nHRing | 0 |
Solubility: LogP | 7.603 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 58.2065 |
nHD | 1 | BPOL | 36.1155 |
QED | 0.449 |
Synth | 3.268 |
Natural Product Likeliness | 1.943 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.431 |
Pgp-sub | 0.008 |
HIA | 0.005 |
CACO-2 | -4.497 |
MDCK | 0.000013 |
BBB | 0.292 |
PPB | 0.929978 |
VDSS | 6.79 |
FU | 0.037346 |
CYP1A2-inh | 0.843 |
CYP1A2-sub | 0.162 |
CYP2c19-inh | 0.29 |
CYP2c19-sub | 0.111 |
CYP2c9-inh | 0.609 |
CYP2c9-sub | 0.927 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.054 |
CYP3a4-inh | 0.269 |
CYP3a4-sub | 0.136 |
CL | 13.353 |
T12 | 0.09 |
hERG | 0.026 |
Ames | 0.001 |
ROA | 0.002 |
SkinSen | 0.961 |
Carcinogencity | 0.234 |
EI | 0.929 |
Respiratory | 0.007 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.52948 |