1-Benzyl-3-[(4-methoxyphenyl)methyl]thiourea

Details

• Internal ID: 64a99602-6a6a-4972-8670-2a0767fc9d00
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 1-benzyl-3-[(4-methoxyphenyl)methyl]thiourea
• InChI: InChI=1S/C16H18N2OS/c1-19-15-9-7-14(8-10-15)12-18-16(20)17-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H2,17,18,20)
• InChI Key: RQGXFZHEHFXULK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈N₂OS
• Molecular Weight: 286.40 g/mol
• Exact Mass: 286.11398438 g/mol
• Topological Polar Surface Area (TPSA): 65.40 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.86
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.7812	78.12%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6661	66.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9325	93.25%
OATP1B3 inhibitior	+	0.9437	94.37%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7161	71.61%
P-glycoprotein inhibitior	-	0.8471	84.71%
P-glycoprotein substrate	-	0.8642	86.42%
CYP3A4 substrate	-	0.5632	56.32%
CYP2C9 substrate	-	0.7941	79.41%
CYP2D6 substrate	-	0.6723	67.23%
CYP3A4 inhibition	-	0.5963	59.63%
CYP2C9 inhibition	-	0.7855	78.55%
CYP2C19 inhibition	+	0.6978	69.78%
CYP2D6 inhibition	-	0.6142	61.42%
CYP1A2 inhibition	+	0.8630	86.30%
CYP2C8 inhibition	-	0.7597	75.97%
CYP inhibitory promiscuity	+	0.8793	87.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.5000	50.00%
Eye corrosion	-	0.9700	97.00%
Eye irritation	-	0.7685	76.85%
Skin irritation	-	0.7877	78.77%
Skin corrosion	-	0.9011	90.11%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8940	89.40%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.8121	81.21%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8000	80.00%
Acute Oral Toxicity (c)	III	0.5552	55.52%
Estrogen receptor binding	+	0.6475	64.75%
Androgen receptor binding	+	0.6176	61.76%
Thyroid receptor binding	+	0.6263	62.63%
Glucocorticoid receptor binding	-	0.6589	65.89%
Aromatase binding	-	0.5571	55.71%
PPAR gamma	+	0.5903	59.03%
Honey bee toxicity	-	0.9308	93.08%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.8513	85.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	98.08%	90.17%
CHEMBL2581	P07339	Cathepsin D	96.21%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.54%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.22%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.09%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.71%	95.50%
CHEMBL4208	P20618	Proteasome component C5	92.02%	90.00%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	90.46%	92.67%
CHEMBL3902	P09211	Glutathione S-transferase Pi	86.35%	93.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.54%	99.17%
CHEMBL1808	P12821	Angiotensin-converting enzyme	80.80%	93.39%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.54%	94.00%

Plants that contains it

• Pentadiplandra brazzeana

Cross-Links

• PubChem: 8656849
• LOTUS: LTS0042394
• wikiData: Q105243321