| PUBCHEM ID |
76971450
|
| UNII |
7HEP1FYU21
|
| Preferred Term |
THEOBROMINE SODIUM ACETATE ANHYDROUS
|
| CAS |
8002-88-8
|
| INCHIKEY |
BQWXDQUPYCHWGB-UHFFFAOYSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Cn1c(C([O-])=NC(N2C)=O)c2nc1
|
| Total Surface Area |
130,79
|
| Relative PSA |
0,46043
|
| TPSA |
73,55
|
| cLogS |
-1,57
|
| MW |
179,159
|
| cLogP |
-2,6009
|
| H-Acceptors |
6
|
| H-Donors |
0
|
| Ro5 violations |
0
|
| Druglikeness |
1,5482
|
| DrugScore |
0,88843962811745
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,5893
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
Low FHMT
|
| Fish Toxicity II |
1,924
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,191
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
II
|
| Rat Acute Toxicity |
2,6441
|
| Carcinogenicity (Three-class) |
Non-required
|
