Chemoinformaics analysis of 8,13-Epoxy-15,16-dinorlabd-12-ene
Molecular Weight | 248.41 | nRot | 0 |
Heavy Atom Molecular Weight | 220.186 | nRig | 16 |
Exact Molecular Weight | 248.214 | nRing | 3 |
Solubility: LogS | -5.376 | nHRing | 1 |
Solubility: LogP | 5.446 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 17 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 47.8622 |
nHD | 0 | BPOL | 29.8258 |
QED | 0.591 |
Synth | 4.105 |
Natural Product Likeliness | 2.596 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.15 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.705 |
MDCK | 0.0000145 |
BBB | 0.467 |
PPB | 0.954764 |
VDSS | 2.337 |
FU | 0.0514918 |
CYP1A2-inh | 0.1 |
CYP1A2-sub | 0.481 |
CYP2c19-inh | 0.308 |
CYP2c19-sub | 0.943 |
CYP2c9-inh | 0.253 |
CYP2c9-sub | 0.599 |
CYP2d6-inh | 0.184 |
CYP2d6-sub | 0.838 |
CYP3a4-inh | 0.563 |
CYP3a4-sub | 0.541 |
CL | 16.127 |
T12 | 0.098 |
hERG | 0.06 |
Ames | 0.004 |
ROA | 0.04 |
SkinSen | 0.948 |
Carcinogencity | 0.049 |
EI | 0.367 |
Respiratory | 0.91 |
NR-Aromatase | 0.028 |
Antiviral | Yes |
Prediction | 0.724926 |