Chemoinformaics analysis of (1r,2s,6r,10s,11r,13s,15r)-1,6,13-trihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
Molecular Weight | 364.438 | nRot | 2 |
Heavy Atom Molecular Weight | 336.214 | nRig | 19 |
Exact Molecular Weight | 364.189 | nRing | 4 |
Solubility: LogS | -3.037 | nHRing | 0 |
Solubility: LogP | 0.69 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | 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 | 56.8822 |
nHD | 5 | BPOL | 28.9578 |
QED | 0.438 |
Synth | 5.299 |
Natural Product Likeliness | 2.971 |
NR-PPAR-gamma | 0.025 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.028 |
HIA | 0.498 |
CACO-2 | -5.333 |
MDCK | 0.000132391 |
BBB | 0.716 |
PPB | 0.273933 |
VDSS | 0.594 |
FU | 0.533747 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.716 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.673 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.092 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.094 |
CYP3a4-inh | 0.281 |
CYP3a4-sub | 0.154 |
CL | 1.657 |
T12 | 0.613 |
hERG | 0.09 |
Ames | 0.022 |
ROA | 0.945 |
SkinSen | 0.377 |
Carcinogencity | 0.086 |
EI | 0.017 |
Respiratory | 0.97 |
NR-Aromatase | 0.908 |
Antiviral | Yes |
Prediction | 0.573348 |