Chemoinformaics analysis of Docosane (CAS) n-Docosane -
Molecular Weight | 310.61 | nRot | 19 |
Heavy Atom Molecular Weight | 264.242 | nRig | 0 |
Exact Molecular Weight | 310.36 | nRing | 0 |
Solubility: LogS | -7.548 | nHRing | 0 |
Solubility: LogP | 10.82 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | 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 | 67.4125 |
nHD | 0 | BPOL | 46.1475 |
QED | 0.209 |
Synth | 1.059 |
Natural Product Likeliness | 0.111 |
NR-PPAR-gamma | 0.064 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -5.105 |
MDCK | 0.00000541 |
BBB | 0.021 |
PPB | 0.985379 |
VDSS | 4.533 |
FU | 0.0117585 |
CYP1A2-inh | 0.079 |
CYP1A2-sub | 0.156 |
CYP2c19-inh | 0.202 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.044 |
CYP2c9-sub | 0.964 |
CYP2d6-inh | 0.178 |
CYP2d6-sub | 0.031 |
CYP3a4-inh | 0.168 |
CYP3a4-sub | 0.024 |
CL | 4.464 |
T12 | 0.022 |
hERG | 0.353 |
Ames | 0.008 |
ROA | 0.022 |
SkinSen | 0.968 |
Carcinogencity | 0.023 |
EI | 0.93 |
Respiratory | 0.351 |
NR-Aromatase | 0.083 |
Antiviral | No |
Prediction | 0.693575 |