Chemoinformaics analysis of 2-[4-[16-[5-[3-[3,5-DIHYDROXY-6-(HYDROXYMETHYL)-4-[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYOXAN-2-YL]OXY-5-HYDROXY-6-(HYDROXYMETHYL)-4-[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYOXAN-2-YL]OXY-3,4-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-6,15-DIHYDROXY-7,9,13-TRIMETHYL-5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]ICOSAN-6-YL]-2-METHYLBUTOXY]-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL
Molecular Weight | 1423.51 | nRot | 22 |
Heavy Atom Molecular Weight | 1316.66 | nRig | 60 |
Exact Molecular Weight | 1422.65 | nRing | 11 |
Solubility: LogS | 0.516 | nHRing | 7 |
Solubility: LogP | -4.502 | No. of Aliphatic Rings | 11 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 204 | No. of Aliphatic Hetero Cycles | 7 |
No. of Heavy Atom | 98 | No. of Aromatic Carbocycles | 0 |
nHetero | 35 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 106 | No. of Saturated Hetero Cycles | 7 |
No. of Carbon atom | 63 | No. of Saturated Rings | 11 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 35 | No. of Arom Bond | 0 |
nHA | 35 | APOL | 203.96 |
nHD | 22 | BPOL | 128.908 |
QED | 0.045 |
Synth | 7.798 |
Natural Product Likeliness | 1.486 |
NR-PPAR-gamma | 0.183 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.016 |
Pgp-sub | 0.288 |
HIA | 1 |
CACO-2 | -6.404 |
MDCK | 0.00679309 |
BBB | 0.266 |
PPB | 0.155505 |
VDSS | -0.891 |
FU | 0.156621 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.001 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.03 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.016 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.028 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0 |
CL | -0.832 |
T12 | 0.037 |
hERG | 0.017 |
Ames | 0.027 |
ROA | 0.735 |
SkinSen | 0 |
Carcinogencity | 0.007 |
EI | 0 |
Respiratory | 0 |
NR-Aromatase | 0.664 |
Antiviral | Yes |
Prediction | 0.843769 |