Chemoinformaics analysis of 1-HENEICOSENE
Molecular Weight | 294.567 | nRot | 18 |
Heavy Atom Molecular Weight | 252.231 | nRig | 1 |
Exact Molecular Weight | 294.329 | nRing | 0 |
Solubility: LogS | -7.36 | nHRing | 0 |
Solubility: LogP | 10.06 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 63 | 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 | 42 | 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 | 63.0753 |
nHD | 0 | BPOL | 42.1347 |
QED | 0.176 |
Synth | 1.746 |
Natural Product Likeliness | 0.484 |
NR-PPAR-gamma | 0.098 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.981 |
MDCK | 0.00000775 |
BBB | 0.047 |
PPB | 1.006 |
VDSS | 3.737 |
FU | 0.00919255 |
CYP1A2-inh | 0.119 |
CYP1A2-sub | 0.167 |
CYP2c19-inh | 0.266 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.068 |
CYP2c9-sub | 0.956 |
CYP2d6-inh | 0.296 |
CYP2d6-sub | 0.128 |
CYP3a4-inh | 0.316 |
CYP3a4-sub | 0.038 |
CL | 4.346 |
T12 | 0.032 |
hERG | 0.214 |
Ames | 0.012 |
ROA | 0.022 |
SkinSen | 0.974 |
Carcinogencity | 0.039 |
EI | 0.94 |
Respiratory | 0.246 |
NR-Aromatase | 0.034 |
Antiviral | No |
Prediction | 0.64807 |