Chemoinformaics analysis of 3,7,11,15-Tetramethylhexadecan-1-ol
Molecular Weight | 298.555 | nRot | 14 |
Heavy Atom Molecular Weight | 256.219 | nRig | 0 |
Exact Molecular Weight | 298.324 | nRing | 0 |
Solubility: LogS | -6.828 | nHRing | 0 |
Solubility: LogP | 7.549 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 63 | 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 | 42 | 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 | 62.2073 |
nHD | 1 | BPOL | 42.1347 |
QED | 0.391 |
Synth | 3.198 |
Natural Product Likeliness | 0.785 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.039 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.441 |
MDCK | 0.00000997 |
BBB | 0.233 |
PPB | 0.976999 |
VDSS | 2.009 |
FU | 0.0233471 |
CYP1A2-inh | 0.293 |
CYP1A2-sub | 0.184 |
CYP2c19-inh | 0.255 |
CYP2c19-sub | 0.195 |
CYP2c9-inh | 0.372 |
CYP2c9-sub | 0.943 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.028 |
CYP3a4-inh | 0.127 |
CYP3a4-sub | 0.106 |
CL | 7.693 |
T12 | 0.052 |
hERG | 0.027 |
Ames | 0.003 |
ROA | 0.006 |
SkinSen | 0.953 |
Carcinogencity | 0.035 |
EI | 0.93 |
Respiratory | 0.149 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.511834 |