Salicyl-3,4,5,6-d4-aldehyde-d

Details

• Internal ID: af5d59de-9574-4bd4-acf2-143c1fd44f7e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes
• IUPAC Name: deuterio-(2,3,4,5-tetradeuterio-6-hydroxyphenyl)methanone
• SMILES (Canonical): C1=CC=C(C(=C1)C=O)O
• SMILES (Isomeric): [2H]C1=C(C(=C(C(=C1[2H])C(=O)[2H])O)[2H])[2H]
• InChI: InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H/i1D,2D,3D,4D,5D
• InChI Key: SMQUZDBALVYZAC-RALIUCGRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₆O₂
• Molecular Weight: 127.15 g/mol
• Exact Mass: 127.068163160 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.20
• 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	+	1.0000	100.00%
Caco-2	+	0.5348	53.48%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.9067	90.67%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.9270	92.70%
OATP1B3 inhibitior	+	0.9845	98.45%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9432	94.32%
P-glycoprotein inhibitior	-	0.9496	94.96%
P-glycoprotein substrate	-	0.9795	97.95%
CYP3A4 substrate	-	0.7197	71.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8172	81.72%
CYP3A4 inhibition	-	0.9503	95.03%
CYP2C9 inhibition	-	0.9801	98.01%
CYP2C19 inhibition	-	0.6464	64.64%
CYP2D6 inhibition	-	0.9552	95.52%
CYP1A2 inhibition	-	0.6301	63.01%
CYP2C8 inhibition	-	0.9724	97.24%
CYP inhibitory promiscuity	-	0.8545	85.45%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6435	64.35%
Carcinogenicity (trinary)	Non-required	0.6665	66.65%
Eye corrosion	+	0.9707	97.07%
Eye irritation	+	0.8855	88.55%
Skin irritation	+	0.9716	97.16%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8218	82.18%
Micronuclear	+	0.5322	53.22%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	+	0.9713	97.13%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.5372	53.72%
Acute Oral Toxicity (c)	III	0.8407	84.07%
Estrogen receptor binding	+	0.5911	59.11%
Androgen receptor binding	-	0.8740	87.40%
Thyroid receptor binding	-	0.6725	67.25%
Glucocorticoid receptor binding	-	0.5350	53.50%
Aromatase binding	-	0.7407	74.07%
PPAR gamma	+	0.6233	62.33%
Honey bee toxicity	-	0.9510	95.10%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.8138	81.38%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2176772	Q9UPN9	E3 ubiquitin-protein ligase TRIM33	299.4 nM	IC50	via Super-PRED
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	221.3 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	97.44%	98.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.71%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.13%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.39%	94.62%
CHEMBL4208	P20618	Proteasome component C5	81.32%	90.00%
CHEMBL3194	P02766	Transthyretin	80.44%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	80.01%	94.73%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 517401
• NPASS: NPC269258