Hydrazinecarbothioamide, 2-[(3-hydroxy-4-methoxyphenyl)methylene]-

Details

• Internal ID: 217c616e-aa2a-43a1-939d-4c362ffa21e5
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: [(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea
• SMILES (Canonical): COC1=C(C=C(C=C1)C=NNC(=S)N)O
• SMILES (Isomeric): COC1=C(C=C(C=C1)C=NNC(=S)N)O
• InChI: InChI=1S/C9H11N3O2S/c1-14-8-3-2-6(4-7(8)13)5-11-12-9(10)15/h2-5,13H,1H3,(H3,10,12,15)
• InChI Key: ARINKVDYBABITQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₁N₃O₂S
• Molecular Weight: 225.27 g/mol
• Exact Mass: 225.05719778 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.57
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• Hydrazinecarbothioamide, 2-[(3-hydroxy-4-methoxyphenyl)methylene]-
• DTXSID60351601
• AKOS017263491

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9868	98.68%
Caco-2	+	0.5821	58.21%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7636	76.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9525	95.25%
OATP1B3 inhibitior	+	0.9469	94.69%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9438	94.38%
P-glycoprotein inhibitior	-	0.9755	97.55%
P-glycoprotein substrate	-	0.7065	70.65%
CYP3A4 substrate	-	0.6174	61.74%
CYP2C9 substrate	-	0.7996	79.96%
CYP2D6 substrate	-	0.7307	73.07%
CYP3A4 inhibition	-	0.7795	77.95%
CYP2C9 inhibition	-	0.6455	64.55%
CYP2C19 inhibition	-	0.6034	60.34%
CYP2D6 inhibition	-	0.9084	90.84%
CYP1A2 inhibition	+	0.8068	80.68%
CYP2C8 inhibition	-	0.5781	57.81%
CYP inhibitory promiscuity	-	0.6767	67.67%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6408	64.08%
Carcinogenicity (trinary)	Non-required	0.5468	54.68%
Eye corrosion	-	0.9736	97.36%
Eye irritation	-	0.9380	93.80%
Skin irritation	-	0.7384	73.84%
Skin corrosion	-	0.9031	90.31%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5871	58.71%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.5374	53.74%
skin sensitisation	-	0.7732	77.32%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7422	74.22%
Acute Oral Toxicity (c)	III	0.4157	41.57%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.7784	77.84%
Thyroid receptor binding	+	0.5562	55.62%
Glucocorticoid receptor binding	-	0.6594	65.94%
Aromatase binding	+	0.6507	65.07%
PPAR gamma	+	0.5234	52.34%
Honey bee toxicity	-	0.9220	92.20%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.3872	38.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.94%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.57%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	92.38%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.09%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	90.80%	90.20%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.55%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.91%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.86%	86.33%
CHEMBL2535	P11166	Glucose transporter	88.47%	98.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.18%	92.94%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.22%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.84%	99.17%
CHEMBL4208	P20618	Proteasome component C5	85.39%	90.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	81.70%	98.11%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.48%	90.24%

Plants that contains it

• Lonicera japonica
• Rosa chinensis

Cross-Links

• PubChem: 704492
• NPASS: NPC197149