Chemoinformaics analysis of dihydrobuddledin A
Molecular Weight | 278.392 | nRot | 1 |
Heavy Atom Molecular Weight | 252.184 | nRig | 15 |
Exact Molecular Weight | 278.188 | nRing | 2 |
Solubility: LogS | -3.015 | nHRing | 0 |
Solubility: LogP | 3.537 | No. of Aliphatic Rings | 2 |
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 | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 26 | 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 | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 48.1326 |
nHD | 0 | BPOL | 29.5554 |
QED | 0.544 |
Synth | 4.608 |
Natural Product Likeliness | 2.885 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.012 |
CACO-2 | -4.597 |
MDCK | 0.0000229 |
BBB | 0.923 |
PPB | 0.710551 |
VDSS | 1.129 |
FU | 0.399465 |
CYP1A2-inh | 0.058 |
CYP1A2-sub | 0.128 |
CYP2c19-inh | 0.054 |
CYP2c19-sub | 0.826 |
CYP2c9-inh | 0.182 |
CYP2c9-sub | 0.516 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.678 |
CYP3a4-inh | 0.136 |
CYP3a4-sub | 0.382 |
CL | 7.166 |
T12 | 0.182 |
hERG | 0.011 |
Ames | 0.026 |
ROA | 0.922 |
SkinSen | 0.06 |
Carcinogencity | 0.084 |
EI | 0.364 |
Respiratory | 0.147 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.681704 |