Chemoinformaics analysis of Deacetyllaurenobiolide
Molecular Weight | 248.322 | nRot | 0 |
Heavy Atom Molecular Weight | 228.162 | nRig | 16 |
Exact Molecular Weight | 248.141 | nRing | 2 |
Solubility: LogS | -3.257 | nHRing | 1 |
Solubility: LogP | 1.867 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 40.7919 |
nHD | 1 | BPOL | 22.6681 |
QED | 0.407 |
Synth | 4.591 |
Natural Product Likeliness | 3.442 |
NR-PPAR-gamma | 0.71 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.956 |
CACO-2 | -4.572 |
MDCK | 0.0000286 |
BBB | 0.628 |
PPB | 0.888814 |
VDSS | 0.473 |
FU | 0.0740869 |
CYP1A2-inh | 0.102 |
CYP1A2-sub | 0.099 |
CYP2c19-inh | 0.159 |
CYP2c19-sub | 0.096 |
CYP2c9-inh | 0.154 |
CYP2c9-sub | 0.368 |
CYP2d6-inh | 0.043 |
CYP2d6-sub | 0.303 |
CYP3a4-inh | 0.123 |
CYP3a4-sub | 0.208 |
CL | 9.05 |
T12 | 0.518 |
hERG | 0.004 |
Ames | 0.013 |
ROA | 0.654 |
SkinSen | 0.874 |
Carcinogencity | 0.082 |
EI | 0.423 |
Respiratory | 0.912 |
NR-Aromatase | 0.115 |
Antiviral | Yes |
Prediction | 0.887544 |