Opopstaokbuqnz-votsokgwsa-

Details

• Internal ID: 040cc5b6-f9ee-42f4-95fa-211479d41c9b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: methyl N-[(E)-2-(4-hydroxyphenyl)ethenyl]carbamodithioate
• SMILES (Canonical): CSC(=S)NC=CC1=CC=C(C=C1)O
• SMILES (Isomeric): CSC(=S)N/C=C/C1=CC=C(C=C1)O
• InChI: InChI=1S/C10H11NOS2/c1-14-10(13)11-7-6-8-2-4-9(12)5-3-8/h2-7,12H,1H3,(H,11,13)/b7-6+
• InChI Key: OPOPSTAOKBUQNZ-VOTSOKGWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₁NOS₂
• Molecular Weight: 225.30 g/mol
• Exact Mass: 225.02820632 g/mol
• Topological Polar Surface Area (TPSA): 89.60 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• InChI=1/C10H11NOS2/c1-14-10(13)11-7-6-8-2-4-9(12)5-3-8/h2-7,12H,1H3,(H,11,13)/b7-6+

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.9437	94.37%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.4493	44.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8921	89.21%
OATP1B3 inhibitior	+	0.9582	95.82%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9145	91.45%
P-glycoprotein inhibitior	-	0.9636	96.36%
P-glycoprotein substrate	-	0.9085	90.85%
CYP3A4 substrate	-	0.5890	58.90%
CYP2C9 substrate	-	0.6197	61.97%
CYP2D6 substrate	-	0.7432	74.32%
CYP3A4 inhibition	-	0.6166	61.66%
CYP2C9 inhibition	-	0.7784	77.84%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.9328	93.28%
CYP1A2 inhibition	+	0.7758	77.58%
CYP2C8 inhibition	-	0.7103	71.03%
CYP inhibitory promiscuity	+	0.6474	64.74%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6472	64.72%
Carcinogenicity (trinary)	Non-required	0.6214	62.14%
Eye corrosion	-	0.9253	92.53%
Eye irritation	+	0.7062	70.62%
Skin irritation	-	0.5504	55.04%
Skin corrosion	-	0.5618	56.18%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5999	59.99%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.5239	52.39%
skin sensitisation	-	0.5524	55.24%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.5905	59.05%
Acute Oral Toxicity (c)	III	0.5091	50.91%
Estrogen receptor binding	+	0.5944	59.44%
Androgen receptor binding	+	0.5562	55.62%
Thyroid receptor binding	+	0.6695	66.95%
Glucocorticoid receptor binding	-	0.5467	54.67%
Aromatase binding	+	0.6051	60.51%
PPAR gamma	+	0.5577	55.77%
Honey bee toxicity	-	0.8552	85.52%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.7579	75.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL301	P24941	Cyclin-dependent kinase 2	94.42%	91.23%
CHEMBL242	Q92731	Estrogen receptor beta	92.91%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.75%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.73%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	85.18%	91.49%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.49%	93.10%
CHEMBL3401	O75469	Pregnane X receptor	83.57%	94.73%
CHEMBL2581	P07339	Cathepsin D	81.93%	98.95%
CHEMBL4208	P20618	Proteasome component C5	80.93%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5323526
• LOTUS: LTS0110812
• wikiData: Q105196475