Chemoinformaics analysis of Heneicosane
Molecular Weight | 296.583 | nRot | 18 |
Heavy Atom Molecular Weight | 252.231 | nRig | 31 |
Exact Molecular Weight | 296.344 | nRing | 0 |
Solubility: LogS | -3.709 | nHRing | 0 |
Solubility: LogP | 2.028 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 64.4089 |
nHD | 0 | BPOL | 44.1411 |
QED | 0.425 |
Synth | 5.325 |
Natural Product Likeliness | 2.021 |
NR-PPAR-gamma | 0.052 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.712 |
HIA | 0.948 |
CACO-2 | -5.224 |
MDCK | 0.0000539 |
BBB | 0.486 |
PPB | 0.390818 |
VDSS | 0.984 |
FU | 0.642871 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.914 |
CYP2c19-inh | 0.042 |
CYP2c19-sub | 0.776 |
CYP2c9-inh | 0.037 |
CYP2c9-sub | 0.139 |
CYP2d6-inh | 0.542 |
CYP2d6-sub | 0.444 |
CYP3a4-inh | 0.255 |
CYP3a4-sub | 0.803 |
CL | 1.858 |
T12 | 0.015 |
hERG | 0.044 |
Ames | 0.035 |
ROA | 0.933 |
SkinSen | 0.02 |
Carcinogencity | 0.919 |
EI | 0.008 |
Respiratory | 0.93 |
NR-Aromatase | 0.026 |
Antiviral | No |
Prediction | 0.65907 |