Chemoinformaics analysis of 16-METHOXY-5,7,11,19-TETRAOXAPENTACYCLO[10.8.0.02,10.04,8.013,18]ICOSA-1(12),2,4(8),9,13(18),14,16-HEPTAEN-20-ONE
Molecular Weight | 310.261 | nRot | 1 |
Heavy Atom Molecular Weight | 300.181 | nRig | 25 |
Exact Molecular Weight | 310.048 | nRing | 5 |
Solubility: LogS | -7.032 | nHRing | 3 |
Solubility: LogP | 3.947 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 17 |
No. of Oxygen atom | 6 | No. of Arom Bond | 20 |
nHA | 6 | APOL | 39.8699 |
nHD | 0 | BPOL | 19.5801 |
QED | 0.502 |
Synth | 2.461 |
Natural Product Likeliness | 0.805 |
NR-PPAR-gamma | 0.054 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.728 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.862 |
MDCK | 0.0000753 |
BBB | 0.016 |
PPB | 0.834446 |
VDSS | 0.768 |
FU | 0.121714 |
CYP1A2-inh | 0.985 |
CYP1A2-sub | 0.711 |
CYP2c19-inh | 0.956 |
CYP2c19-sub | 0.177 |
CYP2c9-inh | 0.751 |
CYP2c9-sub | 0.94 |
CYP2d6-inh | 0.753 |
CYP2d6-sub | 0.927 |
CYP3a4-inh | 0.855 |
CYP3a4-sub | 0.116 |
CL | 11.165 |
T12 | 0.172 |
hERG | 0.007 |
Ames | 0.348 |
ROA | 0.11 |
SkinSen | 0.49 |
Carcinogencity | 0.942 |
EI | 0.323 |
Respiratory | 0.324 |
NR-Aromatase | 0.712 |
Antiviral | Yes |
Prediction | 0.676891 |