Chemoinformaics analysis of 7-Triacosene
Molecular Weight | 322.621 | nRot | 19 |
Heavy Atom Molecular Weight | 276.253 | nRig | 1 |
Exact Molecular Weight | 322.36 | nRing | 0 |
Solubility: LogS | -7.487 | nHRing | 0 |
Solubility: LogP | 10.701 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | 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 | 23 | 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 | 69.0825 |
nHD | 0 | BPOL | 46.1475 |
QED | 0.164 |
Synth | 1.69 |
Natural Product Likeliness | 0.561 |
NR-PPAR-gamma | 0.09 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.953 |
MDCK | 0.00000577 |
BBB | 0.028 |
PPB | 0.995595 |
VDSS | 5.075 |
FU | 0.0138528 |
CYP1A2-inh | 0.108 |
CYP1A2-sub | 0.154 |
CYP2c19-inh | 0.227 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.065 |
CYP2c9-sub | 0.966 |
CYP2d6-inh | 0.168 |
CYP2d6-sub | 0.053 |
CYP3a4-inh | 0.206 |
CYP3a4-sub | 0.023 |
CL | 4.544 |
T12 | 0.026 |
hERG | 0.201 |
Ames | 0.006 |
ROA | 0.014 |
SkinSen | 0.974 |
Carcinogencity | 0.034 |
EI | 0.932 |
Respiratory | 0.075 |
NR-Aromatase | 0.183 |
Antiviral | No |
Prediction | 0.773797 |