N''-[2-(3,4-Dihydroxyphenyl)ethenyl]guanidine

Details

• Internal ID: e821d995-9464-42ab-bb42-6f877175ec8b
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: 2-[2-(3,4-dihydroxyphenyl)ethenyl]guanidine
• InChI: InChI=1S/C9H11N3O2/c10-9(11)12-4-3-6-1-2-7(13)8(14)5-6/h1-5,13-14H,(H4,10,11,12)
• InChI Key: QASQNKBXRDUNSE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₁N₃O₂
• Molecular Weight: 193.20 g/mol
• Exact Mass: 193.085126602 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.34
• H-Bond Acceptor: 3
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

• 107585-47-7
• N''-[2-(3,4-Dihydroxyphenyl)ethenyl]guanidine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.7969	79.69%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5149	51.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9681	96.81%
OATP1B3 inhibitior	+	0.9547	95.47%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9603	96.03%
P-glycoprotein inhibitior	-	0.9769	97.69%
P-glycoprotein substrate	-	0.9704	97.04%
CYP3A4 substrate	-	0.7360	73.60%
CYP2C9 substrate	-	0.6270	62.70%
CYP2D6 substrate	-	0.7872	78.72%
CYP3A4 inhibition	-	0.8507	85.07%
CYP2C9 inhibition	-	0.9063	90.63%
CYP2C19 inhibition	-	0.9063	90.63%
CYP2D6 inhibition	-	0.8944	89.44%
CYP1A2 inhibition	-	0.6301	63.01%
CYP2C8 inhibition	-	0.8230	82.30%
CYP inhibitory promiscuity	-	0.8093	80.93%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7008	70.08%
Carcinogenicity (trinary)	Non-required	0.5681	56.81%
Eye corrosion	-	0.9785	97.85%
Eye irritation	+	0.8822	88.22%
Skin irritation	-	0.6778	67.78%
Skin corrosion	-	0.8420	84.20%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7559	75.59%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.7524	75.24%
skin sensitisation	+	0.5645	56.45%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7308	73.08%
Acute Oral Toxicity (c)	III	0.5525	55.25%
Estrogen receptor binding	+	0.6258	62.58%
Androgen receptor binding	+	0.6855	68.55%
Thyroid receptor binding	+	0.5674	56.74%
Glucocorticoid receptor binding	-	0.4776	47.76%
Aromatase binding	+	0.7189	71.89%
PPAR gamma	+	0.6567	65.67%
Honey bee toxicity	-	0.9051	90.51%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.3782	37.82%

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	99.44%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.14%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.37%	96.00%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	88.37%	97.88%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.25%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.14%	86.33%
CHEMBL3194	P02766	Transthyretin	86.03%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.11%	95.56%
CHEMBL3959	P16083	Quinone reductase 2	83.45%	89.49%
CHEMBL4208	P20618	Proteasome component C5	82.72%	90.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.64%	80.78%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.21%	89.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.01%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.98%	99.15%
CHEMBL1929	P47989	Xanthine dehydrogenase	80.93%	96.12%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53440379
• LOTUS: LTS0248965
• wikiData: Q82634449