Chemoinformaics analysis of (1R,2R,4S,7S,8S,11R,12R,18R)-7-(FURAN-3-YL)-13-HYDROXY-1,8,12,17,17-PENTAMETHYL-3,6,16-TRIOXAPENTACYCLO[9.9.0.02,4.02,8.012,18]ICOSANE-5,15,20-TRIONE
Molecular Weight | 472.534 | nRot | 1 |
Heavy Atom Molecular Weight | 440.278 | nRig | 54 |
Exact Molecular Weight | 472.21 | nRing | 6 |
Solubility: LogS | -0.442 | nHRing | 4 |
Solubility: LogP | -2.278 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 26 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 8 | No. of Arom Bond | 5 |
nHA | 8 | APOL | 71.1734 |
nHD | 1 | BPOL | 41.6506 |
QED | 0.054 |
Synth | 7.312 |
Natural Product Likeliness | 1.879 |
NR-PPAR-gamma | 0.228 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.083 |
Pgp-sub | 0.121 |
HIA | 1 |
CACO-2 | -6.362 |
MDCK | 0.00150887 |
BBB | 0.185 |
PPB | 0.308508 |
VDSS | -0.586 |
FU | 0.144273 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.018 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.042 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.024 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.052 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.002 |
CL | 0.035 |
T12 | 0.028 |
hERG | 0.01 |
Ames | 0.049 |
ROA | 0.947 |
SkinSen | 0 |
Carcinogencity | 0.027 |
EI | 0.001 |
Respiratory | 0.003 |
NR-Aromatase | 0.667 |
Antiviral | Yes |
Prediction | 0.821939 |