Chemoinformaics analysis of Pandamarilactone 32
Molecular Weight | 299.37 | nRot | 4 |
Heavy Atom Molecular Weight | 278.202 | nRig | 17 |
Exact Molecular Weight | 299.152 | nRing | 3 |
Solubility: LogS | -3.459 | nHRing | 2 |
Solubility: LogP | 3.513 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 47.5687 |
nHD | 0 | BPOL | 26.2493 |
QED | 0.923 |
Synth | 3.564 |
Natural Product Likeliness | 0.775 |
NR-PPAR-gamma | 0.114 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.224 |
Pgp-sub | 0.002 |
HIA | 0.023 |
CACO-2 | -4.775 |
MDCK | 0.0000249 |
BBB | 0.025 |
PPB | 0.972513 |
VDSS | 0.796 |
FU | 0.0263222 |
CYP1A2-inh | 0.582 |
CYP1A2-sub | 0.934 |
CYP2c19-inh | 0.266 |
CYP2c19-sub | 0.139 |
CYP2c9-inh | 0.496 |
CYP2c9-sub | 0.594 |
CYP2d6-inh | 0.814 |
CYP2d6-sub | 0.886 |
CYP3a4-inh | 0.031 |
CYP3a4-sub | 0.217 |
CL | 8.319 |
T12 | 0.795 |
hERG | 0.047 |
Ames | 0.016 |
ROA | 0.247 |
SkinSen | 0.952 |
Carcinogencity | 0.914 |
EI | 0.025 |
Respiratory | 0.829 |
NR-Aromatase | 0.817 |
Antiviral | Yes |
Prediction | 0.808452 |