Chemoinformaics analysis of [(1R,2R,6R,7R,8S,11S,12R)-2,6,8-TRIHYDROXY-3,7,11-TRIMETHYL-14-OXO-4-PROPAN-2-YL-13-OXATETRACYCLO[5.5.3.01,8.02,6]PENTADEC-3-EN-12-YL] ACETATE
Molecular Weight | 408.491 | nRot | 2 |
Heavy Atom Molecular Weight | 376.235 | nRig | 20 |
Exact Molecular Weight | 408.215 | nRing | 4 |
Solubility: LogS | -4.012 | nHRing | 1 |
Solubility: LogP | 2.487 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 63.6914 |
nHD | 3 | BPOL | 37.3106 |
QED | 0.47 |
Synth | 5.85 |
Natural Product Likeliness | 2.778 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.021 |
Pgp-sub | 0.565 |
HIA | 0.773 |
CACO-2 | -5.569 |
MDCK | 0.0000171 |
BBB | 0.965 |
PPB | 0.828987 |
VDSS | 0.988 |
FU | 0.20171 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.416 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.818 |
CYP2c9-inh | 0.037 |
CYP2c9-sub | 0.028 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.086 |
CYP3a4-inh | 0.248 |
CYP3a4-sub | 0.913 |
CL | 2.788 |
T12 | 0.01 |
hERG | 0.034 |
Ames | 0.065 |
ROA | 0.872 |
SkinSen | 0.082 |
Carcinogencity | 0.95 |
EI | 0.009 |
Respiratory | 0.956 |
NR-Aromatase | 0.963 |
Antiviral | Yes |
Prediction | 0.709171 |