Chemoinformaics analysis of (1S,10S,22R,23R,24S)-16,17-DIMETHOXY-4-METHYL-9-OXA-4,13-DIAZAHEXACYCLO[11.6.5.01,24.06,22.010,23.014,19]TETRACOSA-6,14,16,18-TETRAENE-12,20-DIONE
Molecular Weight | 424.497 | nRot | 2 |
Heavy Atom Molecular Weight | 396.273 | nRig | 31 |
Exact Molecular Weight | 424.2 | nRing | 7 |
Solubility: LogS | -2.203 | nHRing | 5 |
Solubility: LogP | 1.182 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 24 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 64.9602 |
nHD | 0 | BPOL | 38.4538 |
QED | 0.676 |
Synth | 6.031 |
Natural Product Likeliness | 2.272 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.117 |
Pgp-sub | 0.028 |
HIA | 0.067 |
CACO-2 | -4.742 |
MDCK | 0.0000122 |
BBB | 0.969 |
PPB | 0.434922 |
VDSS | 1.773 |
FU | 0.565646 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.917 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.962 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.386 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.637 |
CYP3a4-inh | 0.116 |
CYP3a4-sub | 0.938 |
CL | 12.323 |
T12 | 0.319 |
hERG | 0.042 |
Ames | 0.012 |
ROA | 0.913 |
SkinSen | 0.043 |
Carcinogencity | 0.915 |
EI | 0.007 |
Respiratory | 0.948 |
NR-Aromatase | 0.625 |
Antiviral | Yes |
Prediction | 0.877292 |