Chemoinformaics analysis of (1s,3r,5s,7r,8s,9r,10s,12r,14r,15s,18r,19r,22s,23r)-8,9,10,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde
Molecular Weight | 548.629 | nRot | 2 |
Heavy Atom Molecular Weight | 508.309 | nRig | 36 |
Exact Molecular Weight | 548.262 | nRing | 7 |
Solubility: LogS | -3.414 | nHRing | 3 |
Solubility: LogP | 2.658 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 29 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 83.1217 |
nHD | 4 | BPOL | 48.8083 |
QED | 0.273 |
Synth | 5.827 |
Natural Product Likeliness | 2.977 |
NR-PPAR-gamma | 0.966 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.692 |
Pgp-sub | 0.997 |
HIA | 0.848 |
CACO-2 | -5.609 |
MDCK | 0.0000317 |
BBB | 0.805 |
PPB | 0.738256 |
VDSS | 1.127 |
FU | 0.148176 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.821 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.162 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.045 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.121 |
CYP3a4-inh | 0.509 |
CYP3a4-sub | 0.148 |
CL | 2.293 |
T12 | 0.458 |
hERG | 0.31 |
Ames | 0.211 |
ROA | 0.81 |
SkinSen | 0.669 |
Carcinogencity | 0.637 |
EI | 0.01 |
Respiratory | 0.971 |
NR-Aromatase | 0.955 |
Antiviral | Yes |
Prediction | 0.680388 |