Chemoinformaics analysis of TETRADECAN-1-OL
Molecular Weight | 214.393 | nRot | 12 |
Heavy Atom Molecular Weight | 184.153 | nRig | 2 |
Exact Molecular Weight | 214.23 | nRing | 0 |
Solubility: LogS | -0.889 | nHRing | 0 |
Solubility: LogP | 0.031 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 44.1858 |
nHD | 1 | BPOL | 30.0962 |
QED | 0.373 |
Synth | 4.103 |
Natural Product Likeliness | 0.76 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.012 |
HIA | 0.106 |
CACO-2 | -5.919 |
MDCK | 0.00220365 |
BBB | 0.247 |
PPB | 0.370284 |
VDSS | 0.524 |
FU | 0.510289 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.227 |
CYP2c19-inh | 0.044 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.031 |
CYP2c9-sub | 0.324 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.159 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.024 |
CL | 4.717 |
T12 | 0.643 |
hERG | 0.008 |
Ames | 0.052 |
ROA | 0.526 |
SkinSen | 0.791 |
Carcinogencity | 0.718 |
EI | 0.462 |
Respiratory | 0.919 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.792328 |