3-Deuterio-3-(4-methoxyphenyl)propanoic acid

Details

• Internal ID: bfc442db-5de9-4891-826e-9ab47233d51a
• Taxonomy: Phenylpropanoids and polyketides > Phenylpropanoic acids
• IUPAC Name: 3-deuterio-3-(4-methoxyphenyl)propanoic acid
• SMILES (Canonical): COC1=CC=C(C=C1)CCC(=O)O
• SMILES (Isomeric): [2H]C(CC(=O)O)C1=CC=C(C=C1)OC
• InChI: InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)/i4D
• InChI Key: FIUFLISGGHNPSM-QYKNYGDISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 181.21 g/mol
• Exact Mass: 181.084920987 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.71
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.9024	90.24%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.9335	93.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9371	93.71%
OATP1B3 inhibitior	+	0.9566	95.66%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7913	79.13%
P-glycoprotein inhibitior	-	0.9904	99.04%
P-glycoprotein substrate	-	0.9401	94.01%
CYP3A4 substrate	-	0.6563	65.63%
CYP2C9 substrate	+	0.5512	55.12%
CYP2D6 substrate	-	0.7906	79.06%
CYP3A4 inhibition	-	0.9775	97.75%
CYP2C9 inhibition	-	0.9791	97.91%
CYP2C19 inhibition	-	0.8568	85.68%
CYP2D6 inhibition	-	0.9735	97.35%
CYP1A2 inhibition	-	0.7073	70.73%
CYP2C8 inhibition	-	0.9596	95.96%
CYP inhibitory promiscuity	-	0.9569	95.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7457	74.57%
Carcinogenicity (trinary)	Non-required	0.6500	65.00%
Eye corrosion	-	0.8156	81.56%
Eye irritation	+	0.5343	53.43%
Skin irritation	+	0.6338	63.38%
Skin corrosion	-	0.8413	84.13%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6852	68.52%
Micronuclear	-	0.8138	81.38%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8734	87.34%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.7641	76.41%
Acute Oral Toxicity (c)	III	0.7741	77.41%
Estrogen receptor binding	-	0.8584	85.84%
Androgen receptor binding	-	0.6154	61.54%
Thyroid receptor binding	-	0.6893	68.93%
Glucocorticoid receptor binding	-	0.7343	73.43%
Aromatase binding	-	0.6202	62.02%
PPAR gamma	-	0.5805	58.05%
Honey bee toxicity	-	0.9434	94.34%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.6107	61.07%

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	97.60%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.96%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.78%	99.17%
CHEMBL4208	P20618	Proteasome component C5	89.49%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.68%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	88.35%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.92%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.54%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.51%	95.50%
CHEMBL1907	P15144	Aminopeptidase N	86.13%	93.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.50%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.31%	86.92%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.02%	90.24%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.05%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.85%	96.00%

Plants that contains it

• Gelsemium elegans

Cross-Links

• PubChem: 10702544
• NPASS: NPC20767