1-Deuterio-2,3-dimethoxybenzene

Details

• Internal ID: bddc67cb-9fa8-48a2-a33b-c0fc590a5686
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 1-deuterio-2,3-dimethoxybenzene
• SMILES (Canonical): COC1=CC=CC=C1OC
• SMILES (Isomeric): [2H]C1=C(C(=CC=C1)OC)OC
• InChI: InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3/i5D
• InChI Key: ABDKAPXRBAPSQN-UICOGKGYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀O₂
• Molecular Weight: 139.17 g/mol
• Exact Mass: 139.074356303 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.70
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.9040	90.40%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8594	85.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9724	97.24%
OATP1B3 inhibitior	+	0.9845	98.45%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9038	90.38%
P-glycoprotein inhibitior	-	0.9868	98.68%
P-glycoprotein substrate	-	0.9464	94.64%
CYP3A4 substrate	-	0.6387	63.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4320	43.20%
CYP3A4 inhibition	-	0.9505	95.05%
CYP2C9 inhibition	-	0.9678	96.78%
CYP2C19 inhibition	-	0.6180	61.80%
CYP2D6 inhibition	-	0.9436	94.36%
CYP1A2 inhibition	+	0.6298	62.98%
CYP2C8 inhibition	-	0.7361	73.61%
CYP inhibitory promiscuity	-	0.6209	62.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7078	70.78%
Carcinogenicity (trinary)	Warning	0.5496	54.96%
Eye corrosion	+	0.9477	94.77%
Eye irritation	+	0.9748	97.48%
Skin irritation	+	0.8218	82.18%
Skin corrosion	-	0.7410	74.10%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6627	66.27%
Micronuclear	-	0.8667	86.67%
Hepatotoxicity	+	0.6409	64.09%
skin sensitisation	+	0.8905	89.05%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.5785	57.85%
Acute Oral Toxicity (c)	III	0.8819	88.19%
Estrogen receptor binding	-	0.9302	93.02%
Androgen receptor binding	-	0.8753	87.53%
Thyroid receptor binding	-	0.8145	81.45%
Glucocorticoid receptor binding	-	0.9106	91.06%
Aromatase binding	-	0.8800	88.00%
PPAR gamma	-	0.8912	89.12%
Honey bee toxicity	-	0.9424	94.24%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.7700	77.00%
Fish aquatic toxicity	+	0.7169	71.69%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL205	P00918	Carbonic anhydrase II	500 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.60%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.34%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.76%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.73%	89.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.27%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.14%	96.00%
CHEMBL1255126	O15151	Protein Mdm4	83.14%	90.20%
CHEMBL2535	P11166	Glucose transporter	83.02%	98.75%

Plants that contains it

• Petasites japonicus

Cross-Links

• PubChem: 10464398
• NPASS: NPC114458