(R)-thiomorpholine-3-carboxylic acid

Details

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Internal ID 6ceefa08-a446-473b-9a7c-013fe24c9dee
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
IUPAC Name (3R)-thiomorpholine-3-carboxylic acid
SMILES (Canonical) C1CSCC(N1)C(=O)O
SMILES (Isomeric) C1CSC[C@H](N1)C(=O)O
InChI InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
InChI Key JOKIQGQOKXGHDV-BYPYZUCNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C5H9NO2S
Molecular Weight 147.20 g/mol
Exact Mass 147.03539970 g/mol
Topological Polar Surface Area (TPSA) 74.60 Ų
XlogP -2.40
Atomic LogP (AlogP) -0.22
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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65527-54-0
(3R)-thiomorpholine-3-carboxylic acid
(3R)-Thiomorpholinecarboxylic acid
CHEBI:36394
Chordarine
3-THIOMORPHOLINECARBOXYLIC ACID, (3R)-
SCHEMBL707340
CHEMBL3245366
(R)-Thiomorpholinecarboxylic acid
DTXSID10360768
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of (R)-thiomorpholine-3-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9459 94.59%
Caco-2 - 0.8997 89.97%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5821 58.21%
OATP2B1 inhibitior - 0.8389 83.89%
OATP1B1 inhibitior + 0.9747 97.47%
OATP1B3 inhibitior + 0.9503 95.03%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.9733 97.33%
P-glycoprotein inhibitior - 0.9891 98.91%
P-glycoprotein substrate - 0.9610 96.10%
CYP3A4 substrate - 0.6899 68.99%
CYP2C9 substrate - 0.6095 60.95%
CYP2D6 substrate - 0.8041 80.41%
CYP3A4 inhibition - 0.9958 99.58%
CYP2C9 inhibition - 0.9636 96.36%
CYP2C19 inhibition - 0.9504 95.04%
CYP2D6 inhibition - 0.9440 94.40%
CYP1A2 inhibition - 0.9148 91.48%
CYP2C8 inhibition - 0.9759 97.59%
CYP inhibitory promiscuity - 0.9974 99.74%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.7013 70.13%
Eye corrosion - 0.8599 85.99%
Eye irritation + 0.9682 96.82%
Skin irritation - 0.5584 55.84%
Skin corrosion - 0.8413 84.13%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7876 78.76%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.7000 70.00%
skin sensitisation - 0.8618 86.18%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity + 0.5409 54.09%
Nephrotoxicity - 0.5560 55.60%
Acute Oral Toxicity (c) III 0.5654 56.54%
Estrogen receptor binding - 0.9383 93.83%
Androgen receptor binding - 0.7538 75.38%
Thyroid receptor binding - 0.8948 89.48%
Glucocorticoid receptor binding - 0.9326 93.26%
Aromatase binding - 0.8569 85.69%
PPAR gamma - 0.7041 70.41%
Honey bee toxicity - 0.9485 94.85%
Biodegradation + 0.6250 62.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity - 0.9398 93.98%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 92.22% 95.42%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.31% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.89% 97.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.98% 96.09%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.65% 92.29%
CHEMBL340 P08684 Cytochrome P450 3A4 83.57% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.57% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.91% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.75% 97.09%
CHEMBL284 P27487 Dipeptidyl peptidase IV 80.72% 95.69%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 1152541
NPASS NPC283786