Chemoinformaics analysis of (2s,3r,4s,5r)-2-[[(9s,12r,14s,17r)-2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
Molecular Weight | 602.809 | nRot | 3 |
Heavy Atom Molecular Weight | 548.377 | nRig | 37 |
Exact Molecular Weight | 602.382 | nRing | 8 |
Solubility: LogS | -3.914 | nHRing | 3 |
Solubility: LogP | 3.773 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 97 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 35 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 100.873 |
nHD | 4 | BPOL | 61.1172 |
QED | 0.284 |
Synth | 7.361 |
Natural Product Likeliness | 3.307 |
NR-PPAR-gamma | 0.309 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.008 |
Pgp-sub | 0.009 |
HIA | 0.12 |
CACO-2 | -5.286 |
MDCK | 0.0000755 |
BBB | 0.018 |
PPB | 0.932169 |
VDSS | 1.273 |
FU | 0.0370556 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.835 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.856 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.064 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.312 |
CYP3a4-inh | 0.202 |
CYP3a4-sub | 0.151 |
CL | 1.832 |
T12 | 0.011 |
hERG | 0.332 |
Ames | 0.086 |
ROA | 0.926 |
SkinSen | 0.058 |
Carcinogencity | 0.04 |
EI | 0.005 |
Respiratory | 0.974 |
NR-Aromatase | 0.861 |
Antiviral | Yes |
Prediction | 0.769736 |