Chemoinformaics analysis of 15-METHOXY-24-METHYL-5,7,18,20-TETRAOXA-24-AZONIAHEXACYCLO[11.11.0.02,10.04,8.014,22.017,21]TETRACOSA-1(13),2,4(8),9,11,14,16,21,23-NONAENE
Molecular Weight | 362.361 | nRot | 1 |
Heavy Atom Molecular Weight | 346.233 | nRig | 7 |
Exact Molecular Weight | 362.102 | nRing | 6 |
Solubility: LogS | -1.52 | nHRing | 3 |
Solubility: LogP | 1.98 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 3 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 18 |
No. of Oxygen atom | 5 | No. of Arom Bond | 21 |
nHA | 5 | APOL | 50.8487 |
nHD | 0 | BPOL | 26.4413 |
QED | 0.623 |
Synth | 2.076 |
Natural Product Likeliness | 0.696 |
NR-PPAR-gamma | 0.158 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.005 |
HIA | 0.005 |
CACO-2 | -4.665 |
MDCK | 0.0000171 |
BBB | 0.194 |
PPB | 0.908917 |
VDSS | 0.612 |
FU | 0.0957003 |
CYP1A2-inh | 0.839 |
CYP1A2-sub | 0.9 |
CYP2c19-inh | 0.284 |
CYP2c19-sub | 0.107 |
CYP2c9-inh | 0.254 |
CYP2c9-sub | 0.732 |
CYP2d6-inh | 0.276 |
CYP2d6-sub | 0.497 |
CYP3a4-inh | 0.101 |
CYP3a4-sub | 0.253 |
CL | 12.305 |
T12 | 0.891 |
hERG | 0.019 |
Ames | 0.196 |
ROA | 0.426 |
SkinSen | 0.759 |
Carcinogencity | 0.567 |
EI | 0.974 |
Respiratory | 0.549 |
NR-Aromatase | 0.02 |
Antiviral | Yes |
Prediction | 0.709544 |