O-propan-2-yl N-[(4-methoxyphenyl)methyl]carbamothioate

Details

• Internal ID: 5428fb7e-a2c5-46a8-ba73-fc3f36e638a0
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: O-propan-2-yl N-[(4-methoxyphenyl)methyl]carbamothioate
• SMILES (Canonical): CC(C)OC(=S)NCC1=CC=C(C=C1)OC
• SMILES (Isomeric): CC(C)OC(=S)NCC1=CC=C(C=C1)OC
• InChI: InChI=1S/C12H17NO2S/c1-9(2)15-12(16)13-8-10-4-6-11(14-3)7-5-10/h4-7,9H,8H2,1-3H3,(H,13,16)
• InChI Key: QNAQPYMHTZPXNT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₇NO₂S
• Molecular Weight: 239.34 g/mol
• Exact Mass: 239.09799996 g/mol
• Topological Polar Surface Area (TPSA): 62.60 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.49
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.9223	92.23%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6924	69.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9221	92.21%
OATP1B3 inhibitior	+	0.9496	94.96%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8863	88.63%
P-glycoprotein inhibitior	-	0.9489	94.89%
P-glycoprotein substrate	-	0.6610	66.10%
CYP3A4 substrate	-	0.5653	56.53%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.6866	68.66%
CYP3A4 inhibition	-	0.7452	74.52%
CYP2C9 inhibition	-	0.7675	76.75%
CYP2C19 inhibition	+	0.6176	61.76%
CYP2D6 inhibition	-	0.8584	85.84%
CYP1A2 inhibition	+	0.7589	75.89%
CYP2C8 inhibition	-	0.8942	89.42%
CYP inhibitory promiscuity	+	0.6251	62.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6740	67.40%
Carcinogenicity (trinary)	Non-required	0.5823	58.23%
Eye corrosion	-	0.9194	91.94%
Eye irritation	+	0.7397	73.97%
Skin irritation	-	0.5602	56.02%
Skin corrosion	-	0.8304	83.04%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6738	67.38%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.6887	68.87%
skin sensitisation	-	0.8181	81.81%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7904	79.04%
Acute Oral Toxicity (c)	II	0.4872	48.72%
Estrogen receptor binding	+	0.5791	57.91%
Androgen receptor binding	-	0.5330	53.30%
Thyroid receptor binding	-	0.5297	52.97%
Glucocorticoid receptor binding	-	0.5782	57.82%
Aromatase binding	-	0.4931	49.31%
PPAR gamma	-	0.8061	80.61%
Honey bee toxicity	-	0.8173	81.73%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	-	0.4040	40.40%

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	96.62%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.55%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.87%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	92.45%	90.17%
CHEMBL4208	P20618	Proteasome component C5	88.59%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.12%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.13%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	86.22%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.07%	95.50%
CHEMBL2535	P11166	Glucose transporter	83.76%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.09%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.74%	96.00%
CHEMBL2885	P07451	Carbonic anhydrase III	81.48%	87.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.07%	85.14%

Plants that contains it

• Pentadiplandra brazzeana

Cross-Links

• PubChem: 85925849
• LOTUS: LTS0167298
• wikiData: Q105224303