2-Deuterio-6-methoxyphenol

Details

• Internal ID: d06e6701-c95b-4c49-85ba-0fa1eea6d130
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 2-deuterio-6-methoxyphenol
• SMILES (Canonical): COC1=CC=CC=C1O
• SMILES (Isomeric): [2H]C1=C(C(=CC=C1)OC)O
• InChI: InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3/i4D
• InChI Key: LHGVFZTZFXWLCP-QYKNYGDISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₈O₂
• Molecular Weight: 125.14 g/mol
• Exact Mass: 125.058706240 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.40
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.8238	82.38%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8751	87.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9487	94.87%
OATP1B3 inhibitior	+	0.9829	98.29%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9032	90.32%
P-glycoprotein inhibitior	-	0.9830	98.30%
P-glycoprotein substrate	-	0.9127	91.27%
CYP3A4 substrate	-	0.6083	60.83%
CYP2C9 substrate	-	0.7845	78.45%
CYP2D6 substrate	+	0.4222	42.22%
CYP3A4 inhibition	-	0.9673	96.73%
CYP2C9 inhibition	-	0.9701	97.01%
CYP2C19 inhibition	-	0.7926	79.26%
CYP2D6 inhibition	-	0.9543	95.43%
CYP1A2 inhibition	-	0.7206	72.06%
CYP2C8 inhibition	-	0.6904	69.04%
CYP inhibitory promiscuity	-	0.7984	79.84%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7178	71.78%
Carcinogenicity (trinary)	Warning	0.5195	51.95%
Eye corrosion	+	0.9051	90.51%
Eye irritation	+	0.9713	97.13%
Skin irritation	+	0.9120	91.20%
Skin corrosion	+	0.5595	55.95%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8554	85.54%
Micronuclear	-	0.7737	77.37%
Hepatotoxicity	+	0.5534	55.34%
skin sensitisation	+	0.9126	91.26%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.5551	55.51%
Acute Oral Toxicity (c)	III	0.8390	83.90%
Estrogen receptor binding	-	0.7524	75.24%
Androgen receptor binding	-	0.8795	87.95%
Thyroid receptor binding	-	0.7523	75.23%
Glucocorticoid receptor binding	-	0.8312	83.12%
Aromatase binding	-	0.8762	87.62%
PPAR gamma	-	0.7256	72.56%
Honey bee toxicity	-	0.9694	96.94%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	-	0.4238	42.38%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4096	P04637	Cellular tumor antigen p53	12.6 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.38%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.09%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.23%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.38%	86.33%
CHEMBL2535	P11166	Glucose transporter	85.07%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	83.56%	90.20%
CHEMBL2581	P07339	Cathepsin D	81.69%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.80%	94.00%

Plants that contains it

• Angelica sinensis
• Apium graveolens
• Bupleurum chinense
• Ficus carica
• Morus alba

Cross-Links

• PubChem: 10725347
• NPASS: NPC3292