Chemoinformaics analysis of (1R,13R,15R,18R)-9,15-DIMETHOXY-5,7-DIOXA-12-AZAPENTACYCLO[10.5.2.01,13.02,10.04,8]NONADECA-2,4(8),9,16-TETRAEN-18-OL
Molecular Weight | 331.368 | nRot | 2 |
Heavy Atom Molecular Weight | 310.2 | nRig | 23 |
Exact Molecular Weight | 331.142 | nRing | 5 |
Solubility: LogS | -1.673 | nHRing | 3 |
Solubility: LogP | 0.993 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 49.1727 |
nHD | 1 | BPOL | 29.7213 |
QED | 0.822 |
Synth | 5.339 |
Natural Product Likeliness | 2.684 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.059 |
HIA | 0.004 |
CACO-2 | -4.728 |
MDCK | 0.0000193 |
BBB | 0.988 |
PPB | 0.347335 |
VDSS | 1.612 |
FU | 0.502827 |
CYP1A2-inh | 0.069 |
CYP1A2-sub | 0.782 |
CYP2c19-inh | 0.044 |
CYP2c19-sub | 0.883 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.558 |
CYP2d6-inh | 0.564 |
CYP2d6-sub | 0.708 |
CYP3a4-inh | 0.809 |
CYP3a4-sub | 0.857 |
CL | 10.353 |
T12 | 0.298 |
hERG | 0.033 |
Ames | 0.283 |
ROA | 0.408 |
SkinSen | 0.04 |
Carcinogencity | 0.887 |
EI | 0.011 |
Respiratory | 0.922 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.68911 |