Chemoinformaics analysis of (1r,19r)-4-butan-2-yl-4,5,9-trihydroxy-8-methyl-9-propan-2-yl-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione
Molecular Weight | 469.531 | nRot | 3 |
Heavy Atom Molecular Weight | 434.251 | nRig | 24 |
Exact Molecular Weight | 469.231 | nRing | 3 |
Solubility: LogS | -2.61 | nHRing | 3 |
Solubility: LogP | 2.321 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 35 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 23 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 70.0658 |
nHD | 3 | BPOL | 44.6342 |
QED | 0.292 |
Synth | 5.706 |
Natural Product Likeliness | 1.892 |
NR-PPAR-gamma | 0.036 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.311 |
Pgp-sub | 0.019 |
HIA | 0.018 |
CACO-2 | -5.282 |
MDCK | 0.000115293 |
BBB | 0.162 |
PPB | 0.582632 |
VDSS | 1.493 |
FU | 0.467068 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.065 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.329 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.075 |
CYP2d6-inh | 0.033 |
CYP2d6-sub | 0.266 |
CYP3a4-inh | 0.112 |
CYP3a4-sub | 0.349 |
CL | 2.287 |
T12 | 0.14 |
hERG | 0.006 |
Ames | 0.019 |
ROA | 0.64 |
SkinSen | 0.045 |
Carcinogencity | 0.96 |
EI | 0.01 |
Respiratory | 0.456 |
NR-Aromatase | 0.024 |
Antiviral | Yes |
Prediction | 0.683251 |