Chemoinformaics analysis of (6R)-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,18R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYOXAN-2-YL]OXY-3,5-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-14,18-DIHYDROXY-7,7,12,16-TETRAMETHYL-15-PENTACYCLO[9.7.0.01,3.03,8.012,16]OCTADECANYL]-2-METHYLHEPTAN-3-ONE
Molecular Weight | 961.149 | nRot | 14 |
Heavy Atom Molecular Weight | 880.509 | nRig | 8 |
Exact Molecular Weight | 960.529 | nRing | 8 |
Solubility: LogS | -2.867 | nHRing | 3 |
Solubility: LogP | 2.222 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 147 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 67 | No. of Aromatic Carbocycles | 0 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 80 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 48 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 19 | No. of Arom Bond | 0 |
nHA | 19 | APOL | 148.741 |
nHD | 12 | BPOL | 91.5406 |
QED | 0.56 |
Synth | 3.541 |
Natural Product Likeliness | 1.305 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.013 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.449 |
MDCK | 0.0000315 |
BBB | 0.688 |
PPB | 0.914159 |
VDSS | 0.414 |
FU | 0.0595009 |
CYP1A2-inh | 0.336 |
CYP1A2-sub | 0.676 |
CYP2c19-inh | 0.116 |
CYP2c19-sub | 0.877 |
CYP2c9-inh | 0.114 |
CYP2c9-sub | 0.261 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.499 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.49 |
CL | 7.522 |
T12 | 0.401 |
hERG | 0.011 |
Ames | 0.287 |
ROA | 0.268 |
SkinSen | 0.174 |
Carcinogencity | 0.321 |
EI | 0.885 |
Respiratory | 0.644 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.853043 |