PUBCHEM ID |
109
|
UNII |
UZY4HYK4ZX
|
Preferred Term |
CYSTEINESULFINIC ACID, (+/-)-
|
CAS |
2381-08-0
|
INCHIKEY |
|
Download |
mol2, pdbqt
|
mol2 |
|
Smiles |
N[C@@H](C[S@](O)=O)C(O)=O
|
Total Surface Area |
101,45
|
Relative PSA |
0,76126
|
TPSA |
119,83
|
cLogS |
-0,03
|
MW |
153,158
|
cLogP |
-5,1484
|
H-Acceptors |
5
|
H-Donors |
3
|
Ro5 violations |
0
|
Druglikeness |
-7,9673
|
DrugScore |
0,494617070800886
|
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 |
-0,6556
|
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 |
Lysosome
|
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 |
2,083
|
Tetrahymena Pyriformis Toxicity I |
Low TPT
|
Tetrahymena Pyriformis Toxicity II |
-0,5458
|
Tetrahymena Pyriformis Toxicity |
Low HBT
|
Biodegradation |
Ready biodegradable
|
Acute Oral Toxicity |
III
|
Rat Acute Toxicity |
1,8571
|
Carcinogenicity (Three-class) |
Non-required
|