5-(Methoxymethyl)benzene-1,3-diol

Details

• Internal ID: c5aeff88-9b8e-487a-8b78-89b8c5aa2916
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzylethers
• IUPAC Name: 5-(methoxymethyl)benzene-1,3-diol
• SMILES (Canonical): COCC1=CC(=CC(=C1)O)O
• SMILES (Isomeric): COCC1=CC(=CC(=C1)O)O
• InChI: InChI=1S/C8H10O3/c1-11-5-6-2-7(9)4-8(10)3-6/h2-4,9-10H,5H2,1H3
• InChI Key: ASVGXYYOHKAEJN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀O₃
• Molecular Weight: 154.16 g/mol
• Exact Mass: 154.062994177 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.24
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9507	95.07%
Caco-2	+	0.8527	85.27%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8212	82.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9201	92.01%
OATP1B3 inhibitior	+	0.9634	96.34%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8817	88.17%
P-glycoprotein inhibitior	-	0.9772	97.72%
P-glycoprotein substrate	-	0.9641	96.41%
CYP3A4 substrate	-	0.6939	69.39%
CYP2C9 substrate	-	0.7945	79.45%
CYP2D6 substrate	+	0.3569	35.69%
CYP3A4 inhibition	-	0.7469	74.69%
CYP2C9 inhibition	-	0.8306	83.06%
CYP2C19 inhibition	-	0.5591	55.91%
CYP2D6 inhibition	-	0.8663	86.63%
CYP1A2 inhibition	+	0.5974	59.74%
CYP2C8 inhibition	-	0.6943	69.43%
CYP inhibitory promiscuity	-	0.6965	69.65%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7823	78.23%
Carcinogenicity (trinary)	Non-required	0.6516	65.16%
Eye corrosion	-	0.8876	88.76%
Eye irritation	+	0.9917	99.17%
Skin irritation	-	0.6158	61.58%
Skin corrosion	-	0.8583	85.83%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5617	56.17%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5675	56.75%
skin sensitisation	-	0.6037	60.37%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.7497	74.97%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7006	70.06%
Estrogen receptor binding	-	0.5913	59.13%
Androgen receptor binding	-	0.5449	54.49%
Thyroid receptor binding	-	0.8531	85.31%
Glucocorticoid receptor binding	-	0.7277	72.77%
Aromatase binding	-	0.8602	86.02%
PPAR gamma	-	0.8305	83.05%
Honey bee toxicity	-	0.9652	96.52%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	-	0.4335	43.35%

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	91.93%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.96%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.10%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.95%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	84.31%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.18%	94.45%
CHEMBL4208	P20618	Proteasome component C5	83.92%	90.00%
CHEMBL2581	P07339	Cathepsin D	81.05%	98.95%

Plants that contains it

• Protea obtusifolia

Cross-Links

• PubChem: 15027293
• LOTUS: LTS0216474
• wikiData: Q104918112