Chemoinformaics analysis of (2r,4s,5r,10s,12s,14r,15r,18r)-5-[(2r)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione
Molecular Weight | 424.471 | nRot | 3 |
Heavy Atom Molecular Weight | 400.279 | nRig | 25 |
Exact Molecular Weight | 424.119 | nRing | 6 |
Solubility: LogS | -4.499 | nHRing | 4 |
Solubility: LogP | 1.055 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 20 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 58.719 |
nHD | 1 | BPOL | 37.315 |
QED | 0.377 |
Synth | 6.64 |
Natural Product Likeliness | 3.19 |
NR-PPAR-gamma | 0.066 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.222 |
Pgp-sub | 0.998 |
HIA | 0.111 |
CACO-2 | -5.408 |
MDCK | 0.0000166 |
BBB | 0.787 |
PPB | 0.305511 |
VDSS | 1.471 |
FU | 0.533537 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.986 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.746 |
CYP2c9-inh | 0.05 |
CYP2c9-sub | 0.021 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.063 |
CYP3a4-inh | 0.28 |
CYP3a4-sub | 0.821 |
CL | 2.017 |
T12 | 0.84 |
hERG | 0.489 |
Ames | 0.766 |
ROA | 0.754 |
SkinSen | 0.648 |
Carcinogencity | 0.86 |
EI | 0.016 |
Respiratory | 0.98 |
NR-Aromatase | 0.233 |
Antiviral | Yes |
Prediction | 0.711266 |