1,2,4-trimethoxy-5-[(1R)-1-methoxyethyl]benzene

Details

• Internal ID: 304d9b66-46a8-49aa-9f51-fc06057c6fd9
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzylethers
• IUPAC Name: 1,2,4-trimethoxy-5-[(1R)-1-methoxyethyl]benzene
• InChI: InChI=1S/C12H18O4/c1-8(13-2)9-6-11(15-4)12(16-5)7-10(9)14-3/h6-8H,1-5H3/t8-/m1/s1
• InChI Key: DMXNDXQJVRPBGK-MRVPVSSYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₄
• Molecular Weight: 226.27 g/mol
• Exact Mass: 226.12050905 g/mol
• Topological Polar Surface Area (TPSA): 36.90 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9911	99.11%
Caco-2	+	0.9049	90.49%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7933	79.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9012	90.12%
OATP1B3 inhibitior	+	0.9845	98.45%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7200	72.00%
P-glycoprotein inhibitior	-	0.9294	92.94%
P-glycoprotein substrate	-	0.8855	88.55%
CYP3A4 substrate	-	0.6931	69.31%
CYP2C9 substrate	-	0.8117	81.17%
CYP2D6 substrate	+	0.3819	38.19%
CYP3A4 inhibition	-	0.8325	83.25%
CYP2C9 inhibition	-	0.9890	98.90%
CYP2C19 inhibition	-	0.7832	78.32%
CYP2D6 inhibition	-	0.9544	95.44%
CYP1A2 inhibition	+	0.5596	55.96%
CYP2C8 inhibition	-	0.9421	94.21%
CYP inhibitory promiscuity	-	0.5860	58.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7450	74.50%
Carcinogenicity (trinary)	Non-required	0.5386	53.86%
Eye corrosion	+	0.6313	63.13%
Eye irritation	+	0.8876	88.76%
Skin irritation	-	0.6091	60.91%
Skin corrosion	-	0.9488	94.88%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3839	38.39%
Micronuclear	-	0.6567	65.67%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.7406	74.06%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.5282	52.82%
Acute Oral Toxicity (c)	III	0.6313	63.13%
Estrogen receptor binding	-	0.6665	66.65%
Androgen receptor binding	-	0.8772	87.72%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.7258	72.58%
Aromatase binding	-	0.6636	66.36%
PPAR gamma	-	0.6813	68.13%
Honey bee toxicity	-	0.8216	82.16%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.8361	83.61%

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	91.55%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.92%	96.00%
CHEMBL1907	P15144	Aminopeptidase N	81.87%	93.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.61%	86.33%
CHEMBL2581	P07339	Cathepsin D	80.40%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.24%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.18%	89.62%

Plants that contains it

• Duguetia confinis

Cross-Links

• PubChem: 163047606
• LOTUS: LTS0114839
• wikiData: Q104985375