Thiourea, N,N'-bis((4-methoxyphenyl)methyl)-

Details

• Internal ID: 44993fbb-616a-4bdc-a806-4c7336c367cb
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 1,3-bis[(4-methoxyphenyl)methyl]thiourea
• InChI: InChI=1S/C17H20N2O2S/c1-20-15-7-3-13(4-8-15)11-18-17(22)19-12-14-5-9-16(21-2)10-6-14/h3-10H,11-12H2,1-2H3,(H2,18,19,22)
• InChI Key: AEVPFOZAPNAKHW-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀N₂O₂S
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.12454906 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.87
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• N,N'-bis(4-methoxybenzyl)thiourea
• 1,3-bis[(4-methoxyphenyl)methyl]thiourea
• Thiourea, N,N'-bis[(4-methoxyphenyl)methyl]-
• HMS2649L05
• MLS000663737
• SCHEMBL3822991
• CHEMBL1558265
• DTXSID60356818
• AKOS001060107
• UPCMLD0ENAT5216110:001
• SMR000293037
• AB01209733-01
• SR-01000268286
• SR-01000268286-1
• Z45827284

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.7428	74.28%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7437	74.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9433	94.33%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8915	89.15%
P-glycoprotein inhibitior	-	0.5808	58.08%
P-glycoprotein substrate	-	0.8825	88.25%
CYP3A4 substrate	-	0.5951	59.51%
CYP2C9 substrate	-	0.7941	79.41%
CYP2D6 substrate	-	0.6723	67.23%
CYP3A4 inhibition	+	0.6497	64.97%
CYP2C9 inhibition	-	0.7091	70.91%
CYP2C19 inhibition	+	0.7628	76.28%
CYP2D6 inhibition	-	0.5601	56.01%
CYP1A2 inhibition	+	0.8472	84.72%
CYP2C8 inhibition	-	0.9037	90.37%
CYP inhibitory promiscuity	+	0.8417	84.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7113	71.13%
Carcinogenicity (trinary)	Non-required	0.5148	51.48%
Eye corrosion	-	0.9764	97.64%
Eye irritation	-	0.6659	66.59%
Skin irritation	-	0.8034	80.34%
Skin corrosion	-	0.9186	91.86%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8860	88.60%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	-	0.7590	75.90%
skin sensitisation	-	0.8296	82.96%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.8017	80.17%
Acute Oral Toxicity (c)	III	0.5175	51.75%
Estrogen receptor binding	+	0.7488	74.88%
Androgen receptor binding	+	0.6504	65.04%
Thyroid receptor binding	+	0.7849	78.49%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.5520	55.20%
PPAR gamma	+	0.6850	68.50%
Honey bee toxicity	-	0.9400	94.00%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.8489	84.89%

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	96.00%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.44%	91.11%
CHEMBL4208	P20618	Proteasome component C5	93.91%	90.00%
CHEMBL2581	P07339	Cathepsin D	92.77%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	91.96%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.18%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.11%	90.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.96%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.58%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.68%	99.17%

Plants that contains it

• Pentadiplandra brazzeana
• Tropaeolum tuberosum

Cross-Links

• PubChem: 834166
• LOTUS: LTS0226689
• wikiData: Q82136404