Chemoinformaics analysis of 1,4,7,10,13,16,19-HEPTAOXA-2-CYCLOHENEICOSANONE
Molecular Weight | 322.354 | nRot | 0 |
Heavy Atom Molecular Weight | 296.146 | nRig | 22 |
Exact Molecular Weight | 322.163 | nRing | 1 |
Solubility: LogS | -0.012 | nHRing | 1 |
Solubility: LogP | -0.546 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 14 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 47.1326 |
nHD | 0 | BPOL | 39.1034 |
QED | 0.56 |
Synth | 3.041 |
Natural Product Likeliness | -0.103 |
NR-PPAR-gamma | 0.025 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.885 |
MDCK | 0.0000199 |
BBB | 0.04 |
PPB | 0.15296 |
VDSS | 0.414 |
FU | 0.413682 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.088 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.002 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.027 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.139 |
CL | 2.561 |
T12 | 0.734 |
hERG | 0.993 |
Ames | 0.065 |
ROA | 0.007 |
SkinSen | 0.903 |
Carcinogencity | 0.23 |
EI | 0.991 |
Respiratory | 0.007 |
NR-Aromatase | 0.733 |
Antiviral | Yes |
Prediction | 0.74793 |