Chemoinformaics analysis of 3,7,11,15-Tetramethylhexadec-1-yn-3-ol
Molecular Weight | 294.523 | nRot | 12 |
Heavy Atom Molecular Weight | 256.219 | nRig | 1 |
Exact Molecular Weight | 294.292 | nRing | 0 |
Solubility: LogS | -6.135 | nHRing | 0 |
Solubility: LogP | 6.728 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | 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 | 38 | 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 | 59.5401 |
nHD | 1 | BPOL | 38.1219 |
QED | 0.45 |
Synth | 3.712 |
Natural Product Likeliness | 0.638 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.476 |
MDCK | 0.0000115 |
BBB | 0.322 |
PPB | 0.976587 |
VDSS | 1.48 |
FU | 0.0131077 |
CYP1A2-inh | 0.539 |
CYP1A2-sub | 0.247 |
CYP2c19-inh | 0.857 |
CYP2c19-sub | 0.949 |
CYP2c9-inh | 0.825 |
CYP2c9-sub | 0.945 |
CYP2d6-inh | 0.376 |
CYP2d6-sub | 0.033 |
CYP3a4-inh | 0.758 |
CYP3a4-sub | 0.262 |
CL | 5.772 |
T12 | 0.052 |
hERG | 0.023 |
Ames | 0.005 |
ROA | 0.009 |
SkinSen | 0.932 |
Carcinogencity | 0.051 |
EI | 0.885 |
Respiratory | 0.212 |
NR-Aromatase | 0.018 |
Antiviral | Yes |
Prediction | 0.566939 |