Chemoinformaics analysis of 1,2-TETRADECANEDIOL
Molecular Weight | 230.392 | nRot | 12 |
Heavy Atom Molecular Weight | 200.152 | nRig | 0 |
Exact Molecular Weight | 230.225 | nRing | 0 |
Solubility: LogS | -3.608 | nHRing | 0 |
Solubility: LogP | 4.586 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 44.9878 |
nHD | 2 | BPOL | 30.0962 |
QED | 0.502 |
Synth | 2.331 |
Natural Product Likeliness | 0.992 |
NR-PPAR-gamma | 0.389 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.22 |
HIA | 0.009 |
CACO-2 | -4.605 |
MDCK | 0.000031 |
BBB | 0.472 |
PPB | 0.960595 |
VDSS | 1.013 |
FU | 0.027256 |
CYP1A2-inh | 0.708 |
CYP1A2-sub | 0.235 |
CYP2c19-inh | 0.3 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.245 |
CYP2c9-sub | 0.907 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.082 |
CYP3a4-inh | 0.08 |
CYP3a4-sub | 0.061 |
CL | 8.148 |
T12 | 0.478 |
hERG | 0.103 |
Ames | 0.012 |
ROA | 0.021 |
SkinSen | 0.878 |
Carcinogencity | 0.046 |
EI | 0.977 |
Respiratory | 0.229 |
NR-Aromatase | 0.076 |
Antiviral | Yes |
Prediction | 0.772895 |