Chemoinformaics analysis of (1R,3S,5S,7S,10S,11S,12S,14R,15R,18R)-12,18-DIHYDROXY-7-[(2R,4S,5S,6S)-5-HYDROXY-4-METHOXY-6-METHYLOXAN-2-YL]OXY-10,14-DIMETHYL-15-(5-OXO-2H-FURAN-3-YL)-2-OXAPENTACYCLO[9.7.0.01,3.05,10.014,18]OCTADECAN-13-ONE
Molecular Weight | 562.656 | nRot | 4 |
Heavy Atom Molecular Weight | 520.32 | nRig | 34 |
Exact Molecular Weight | 562.278 | nRing | 7 |
Solubility: LogS | -2.85 | nHRing | 3 |
Solubility: LogP | 1.732 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 30 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 86.1253 |
nHD | 3 | BPOL | 52.5507 |
QED | 0.318 |
Synth | 6.242 |
Natural Product Likeliness | 2.729 |
NR-PPAR-gamma | 0.949 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.87 |
HIA | 0.329 |
CACO-2 | -5.354 |
MDCK | 0.0000717 |
BBB | 0.774 |
PPB | 0.689058 |
VDSS | 0.993 |
FU | 0.265816 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.891 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.636 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.061 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.247 |
CYP3a4-inh | 0.03 |
CYP3a4-sub | 0.34 |
CL | 14.602 |
T12 | 0.048 |
hERG | 0.726 |
Ames | 0.016 |
ROA | 0.998 |
SkinSen | 0.307 |
Carcinogencity | 0.131 |
EI | 0.005 |
Respiratory | 0.983 |
NR-Aromatase | 0.917 |
Antiviral | Yes |
Prediction | 0.821205 |