Chemoinformaics analysis of (1S,2S,6S,7S,9R,13R,17S)-4,15-DIMETHOXY-2,6,14,17-TETRAMETHYL-10-OXATETRACYCLO[7.7.1.02,7.013,17]HEPTADECA-4,14-DIENE-3,11,16-TRIONE
Molecular Weight | 388.46 | nRot | 2 |
Heavy Atom Molecular Weight | 360.236 | nRig | 23 |
Exact Molecular Weight | 388.189 | nRing | 4 |
Solubility: LogS | -3.881 | nHRing | 1 |
Solubility: LogP | 2.121 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 60.2222 |
nHD | 0 | BPOL | 35.9018 |
QED | 0.534 |
Synth | 5.19 |
Natural Product Likeliness | 2.876 |
NR-PPAR-gamma | 0.812 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 1 |
Pgp-sub | 0.967 |
HIA | 0.017 |
CACO-2 | -4.824 |
MDCK | 0.0000323 |
BBB | 0.944 |
PPB | 0.656682 |
VDSS | 1.512 |
FU | 0.351864 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.763 |
CYP2c19-inh | 0.112 |
CYP2c19-sub | 0.787 |
CYP2c9-inh | 0.122 |
CYP2c9-sub | 0.042 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.129 |
CYP3a4-inh | 0.63 |
CYP3a4-sub | 0.583 |
CL | 12.259 |
T12 | 0.064 |
hERG | 0.002 |
Ames | 0.011 |
ROA | 0.561 |
SkinSen | 0.106 |
Carcinogencity | 0.02 |
EI | 0.023 |
Respiratory | 0.976 |
NR-Aromatase | 0.41 |
Antiviral | No |
Prediction | 0.540356 |