Chemoinformaics analysis of (2S,3R,4S,5R)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-HYDROXY-22-(2-HYDROXYPROPAN-2-YL)-3,8,8,17,19-PENTAMETHYL-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 | 620.824 | nRot | 3 |
Heavy Atom Molecular Weight | 564.376 | nRig | 36 |
Exact Molecular Weight | 620.392 | nRing | 8 |
Solubility: LogS | -3.304 | nHRing | 3 |
Solubility: LogP | 2.993 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 56 | 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 | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 103.008 |
nHD | 5 | BPOL | 63.1236 |
QED | 0.301 |
Synth | 7.322 |
Natural Product Likeliness | 3.316 |
NR-PPAR-gamma | 0.246 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.046 |
Pgp-sub | 0.017 |
HIA | 0.158 |
CACO-2 | -5.303 |
MDCK | 0.0000707 |
BBB | 0.031 |
PPB | 0.928128 |
VDSS | 0.888 |
FU | 0.0760865 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.563 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.812 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.051 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.212 |
CYP3a4-inh | 0.152 |
CYP3a4-sub | 0.111 |
CL | 1.34 |
T12 | 0.017 |
hERG | 0.237 |
Ames | 0.09 |
ROA | 0.927 |
SkinSen | 0.05 |
Carcinogencity | 0.032 |
EI | 0.004 |
Respiratory | 0.979 |
NR-Aromatase | 0.883 |
Antiviral | Yes |
Prediction | 0.856088 |