O-methyl N-[(4-methoxyphenyl)methyl]carbamothioate

Details

• Internal ID: 2937adcb-99af-46bb-8e6d-71cf9ceaf17a
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: O-methyl N-[(4-methoxyphenyl)methyl]carbamothioate
• SMILES (Canonical): COC1=CC=C(C=C1)CNC(=S)OC
• SMILES (Isomeric): COC1=CC=C(C=C1)CNC(=S)OC
• InChI: InChI=1S/C10H13NO2S/c1-12-9-5-3-8(4-6-9)7-11-10(14)13-2/h3-6H,7H2,1-2H3,(H,11,14)
• InChI Key: VWOJTLCFNUFPFQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃NO₂S
• Molecular Weight: 211.28 g/mol
• Exact Mass: 211.06669983 g/mol
• Topological Polar Surface Area (TPSA): 62.60 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.9018	90.18%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5869	58.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9366	93.66%
OATP1B3 inhibitior	+	0.9483	94.83%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8509	85.09%
P-glycoprotein inhibitior	-	0.9684	96.84%
P-glycoprotein substrate	-	0.8339	83.39%
CYP3A4 substrate	-	0.5972	59.72%
CYP2C9 substrate	-	0.7933	79.33%
CYP2D6 substrate	+	0.3580	35.80%
CYP3A4 inhibition	-	0.6136	61.36%
CYP2C9 inhibition	-	0.7828	78.28%
CYP2C19 inhibition	+	0.6056	60.56%
CYP2D6 inhibition	-	0.8515	85.15%
CYP1A2 inhibition	+	0.8307	83.07%
CYP2C8 inhibition	-	0.9027	90.27%
CYP inhibitory promiscuity	+	0.6806	68.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6340	63.40%
Carcinogenicity (trinary)	Non-required	0.5664	56.64%
Eye corrosion	-	0.9042	90.42%
Eye irritation	+	0.7962	79.62%
Skin irritation	-	0.5678	56.78%
Skin corrosion	-	0.8178	81.78%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4528	45.28%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.7965	79.65%
skin sensitisation	-	0.7818	78.18%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7622	76.22%
Acute Oral Toxicity (c)	II	0.5142	51.42%
Estrogen receptor binding	+	0.5691	56.91%
Androgen receptor binding	-	0.5705	57.05%
Thyroid receptor binding	-	0.5412	54.12%
Glucocorticoid receptor binding	-	0.5915	59.15%
Aromatase binding	-	0.5910	59.10%
PPAR gamma	-	0.8222	82.22%
Honey bee toxicity	-	0.8881	88.81%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	-	0.5195	51.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.07%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.10%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.69%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	91.90%	90.17%
CHEMBL4208	P20618	Proteasome component C5	91.68%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.95%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.37%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.94%	95.50%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.97%	90.24%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.15%	93.81%

Plants that contains it

• Pentadiplandra brazzeana

Cross-Links

• PubChem: 85865941
• LOTUS: LTS0046351
• wikiData: Q105298198