Chemoinformaics analysis of (1s,4s,5r,6r,7r,8r,13s,17s,18s,19r)-8-[(z)-3,4-dimethylpent-2-enyl]-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
Molecular Weight | 474.594 | nRot | 3 |
Heavy Atom Molecular Weight | 436.29 | nRig | 27 |
Exact Molecular Weight | 474.262 | nRing | 5 |
Solubility: LogS | -4.525 | nHRing | 2 |
Solubility: LogP | 3.325 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 76.0421 |
nHD | 3 | BPOL | 43.3299 |
QED | 0.368 |
Synth | 6.759 |
Natural Product Likeliness | 3.123 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.994 |
Pgp-sub | 0.093 |
HIA | 0.035 |
CACO-2 | -4.961 |
MDCK | 0.0000305 |
BBB | 0.971 |
PPB | 0.904214 |
VDSS | 1.471 |
FU | 0.0502066 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.822 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.839 |
CYP2c9-inh | 0.025 |
CYP2c9-sub | 0.082 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.209 |
CYP3a4-inh | 0.347 |
CYP3a4-sub | 0.333 |
CL | 15.892 |
T12 | 0.018 |
hERG | 0.002 |
Ames | 0.012 |
ROA | 0.614 |
SkinSen | 0.02 |
Carcinogencity | 0.054 |
EI | 0.008 |
Respiratory | 0.841 |
NR-Aromatase | 0.26 |
Antiviral | Yes |
Prediction | 0.729668 |