| PUBCHEM ID |
247
|
| UNII |
3SCV180C9W
|
| Preferred Term |
BETAINE
|
| CAS |
107-43-7
|
| INCHIKEY |
KWIUHFFTVRNATP-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CN(C)(C)CC(O)=O
|
| Total Surface Area |
105,19
|
| Relative PSA |
0,28225
|
| TPSA |
40,54
|
| cLogS |
0,683
|
| MW |
118,155
|
| cLogP |
-1,9936
|
| H-Acceptors |
3
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
-2,6524
|
| DrugScore |
0,529079691278082
|
| 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 |
1,0572
|
| 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 |
Carcinogens
|
| Fish Toxicity I |
Low FHMT
|
| Fish Toxicity II |
2,3445
|
| Tetrahymena Pyriformis Toxicity I |
Low TPT
|
| Tetrahymena Pyriformis Toxicity II |
-0,482
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2551
|
| Carcinogenicity (Three-class) |
Non-required
|
