Ritigalin

Details

• Internal ID: 6f43d6c0-9db5-4b60-9987-ed50539f9f38
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylacetamides
• IUPAC Name: S-methyl N-methyl-N-(2-phenylacetyl)carbamothioate
• SMILES (Canonical): CN(C(=O)CC1=CC=CC=C1)C(=O)SC
• SMILES (Isomeric): CN(C(=O)CC1=CC=CC=C1)C(=O)SC
• InChI: InChI=1S/C11H13NO2S/c1-12(11(14)15-2)10(13)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
• InChI Key: VVFAISRLJSZZEB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₃NO₂S
• Molecular Weight: 223.29 g/mol
• Exact Mass: 223.06669983 g/mol
• Topological Polar Surface Area (TPSA): 62.70 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.17
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• CHEMBL449018
• S-methyl N-methyl-N-(2-phenylacetyl)carbamothioate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9819	98.19%
Caco-2	+	0.8192	81.92%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6304	63.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9409	94.09%
OATP1B3 inhibitior	+	0.9496	94.96%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8783	87.83%
P-glycoprotein inhibitior	-	0.9611	96.11%
P-glycoprotein substrate	-	0.9515	95.15%
CYP3A4 substrate	-	0.5498	54.98%
CYP2C9 substrate	-	0.6120	61.20%
CYP2D6 substrate	-	0.7618	76.18%
CYP3A4 inhibition	-	0.9200	92.00%
CYP2C9 inhibition	-	0.7604	76.04%
CYP2C19 inhibition	-	0.6537	65.37%
CYP2D6 inhibition	-	0.9416	94.16%
CYP1A2 inhibition	-	0.6205	62.05%
CYP2C8 inhibition	-	0.9379	93.79%
CYP inhibitory promiscuity	-	0.7068	70.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6213	62.13%
Carcinogenicity (trinary)	Non-required	0.6840	68.40%
Eye corrosion	-	0.9142	91.42%
Eye irritation	-	0.8992	89.92%
Skin irritation	-	0.5414	54.14%
Skin corrosion	-	0.8316	83.16%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6776	67.76%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8115	81.15%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5600	56.00%
Acute Oral Toxicity (c)	III	0.4859	48.59%
Estrogen receptor binding	-	0.5990	59.90%
Androgen receptor binding	-	0.7293	72.93%
Thyroid receptor binding	-	0.7821	78.21%
Glucocorticoid receptor binding	-	0.6229	62.29%
Aromatase binding	+	0.5610	56.10%
PPAR gamma	-	0.6868	68.68%
Honey bee toxicity	-	0.9190	91.90%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.3792	37.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.05%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	95.15%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.95%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.54%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	84.84%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.95%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.46%	95.50%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.36%	93.81%

Plants that contains it

• Glycosmis parviflora

Cross-Links

• PubChem: 10443575
• LOTUS: LTS0046080
• wikiData: Q104403400