Chemoinformaics analysis of [(1S,2S,5R,8S,9S,10S,11R,15S)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
Molecular Weight | 390.476 | nRot | 1 |
Heavy Atom Molecular Weight | 360.236 | nRig | 25 |
Exact Molecular Weight | 390.204 | nRing | 6 |
Solubility: LogS | -4.08 | nHRing | 2 |
Solubility: LogP | 2.396 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 22 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 61.5558 |
nHD | 2 | BPOL | 35.3042 |
QED | 0.525 |
Synth | 6.693 |
Natural Product Likeliness | 4.023 |
NR-PPAR-gamma | 0.02 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.266 |
Pgp-sub | 0.011 |
HIA | 0.017 |
CACO-2 | -5.138 |
MDCK | 0.0000221 |
BBB | 0.695 |
PPB | 0.759629 |
VDSS | 1.481 |
FU | 0.425235 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.119 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.59 |
CYP2c9-inh | 0.047 |
CYP2c9-sub | 0.029 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.229 |
CYP3a4-inh | 0.161 |
CYP3a4-sub | 0.201 |
CL | 3.454 |
T12 | 0.375 |
hERG | 0.072 |
Ames | 0.107 |
ROA | 0.839 |
SkinSen | 0.308 |
Carcinogencity | 0.466 |
EI | 0.034 |
Respiratory | 0.974 |
NR-Aromatase | 0.917 |
Antiviral | Yes |
Prediction | 0.665124 |