Chemoinformaics analysis of [(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL] (1R,4S,5R,9R,10S,11S,13S)-11-HYDROXY-5,9-DIMETHYL-14-METHYLIDENE-15-OXOTETRACYCLO[11.2.1.01,10.04,9]HEXADECANE-5-CARBOXYLATE
Molecular Weight | 494.581 | nRot | 3 |
Heavy Atom Molecular Weight | 456.277 | nRig | 28 |
Exact Molecular Weight | 494.252 | nRing | 5 |
Solubility: LogS | -2.495 | nHRing | 1 |
Solubility: LogP | -0.181 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 26 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 75.9761 |
nHD | 5 | BPOL | 43.3299 |
QED | 0.278 |
Synth | 6.217 |
Natural Product Likeliness | 3.277 |
NR-PPAR-gamma | 0.708 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.032 |
Pgp-sub | 0.014 |
HIA | 0.691 |
CACO-2 | -5.332 |
MDCK | 0.0000831 |
BBB | 0.386 |
PPB | 0.588214 |
VDSS | 0.437 |
FU | 0.390594 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.528 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.592 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.114 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.128 |
CYP3a4-inh | 0.065 |
CYP3a4-sub | 0.07 |
CL | 1.768 |
T12 | 0.124 |
hERG | 0.007 |
Ames | 0.403 |
ROA | 0.606 |
SkinSen | 0.012 |
Carcinogencity | 0.155 |
EI | 0.006 |
Respiratory | 0.14 |
NR-Aromatase | 0.866 |
Antiviral | Yes |
Prediction | 0.797145 |