p-Hydroxybenzaldehyde-d5

Details

• Internal ID: 89f7ca3b-96be-49b1-b253-9be8a8173d8d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes
• IUPAC Name: deuterio-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)methanone
• SMILES (Canonical): C1=CC(=CC=C1C=O)O
• SMILES (Isomeric): [2H]C1=C(C(=C(C(=C1C(=O)[2H])[2H])[2H])O)[2H]
• InChI: InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H/i1D,2D,3D,4D,5D
• InChI Key: RGHHSNMVTDWUBI-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: 1.40
• Atomic LogP (AlogP): 1.20
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 4-Hydroxybenzaldehyde D5
• SCHEMBL13804892
• HY-Y0313S2
• CS-C-00397
• CS-0621441
• D97984
• 4-HYDROXYBENZALDEHYDE-ALPHA,2,3,5,6-D5

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.5990	59.90%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.9233	92.33%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9404	94.04%
OATP1B3 inhibitior	+	0.9708	97.08%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9349	93.49%
P-glycoprotein inhibitior	-	0.9461	94.61%
P-glycoprotein substrate	-	0.9826	98.26%
CYP3A4 substrate	-	0.7339	73.39%
CYP2C9 substrate	-	0.6198	61.98%
CYP2D6 substrate	-	0.7299	72.99%
CYP3A4 inhibition	-	0.9465	94.65%
CYP2C9 inhibition	-	0.9680	96.80%
CYP2C19 inhibition	-	0.7734	77.34%
CYP2D6 inhibition	-	0.9499	94.99%
CYP1A2 inhibition	-	0.6702	67.02%
CYP2C8 inhibition	-	0.9698	96.98%
CYP inhibitory promiscuity	-	0.8597	85.97%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6535	65.35%
Carcinogenicity (trinary)	Non-required	0.6461	64.61%
Eye corrosion	+	0.9830	98.30%
Eye irritation	+	0.9155	91.55%
Skin irritation	+	0.9765	97.65%
Skin corrosion	-	0.7971	79.71%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8149	81.49%
Micronuclear	-	0.5478	54.78%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	+	0.9805	98.05%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.5099	50.99%
Acute Oral Toxicity (c)	III	0.8378	83.78%
Estrogen receptor binding	+	0.6558	65.58%
Androgen receptor binding	-	0.8740	87.40%
Thyroid receptor binding	-	0.7103	71.03%
Glucocorticoid receptor binding	-	0.4741	47.41%
Aromatase binding	-	0.7462	74.62%
PPAR gamma	+	0.5520	55.20%
Honey bee toxicity	-	0.9528	95.28%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.8365	83.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.70%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	90.07%	91.49%
CHEMBL3194	P02766	Transthyretin	88.39%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.23%	91.11%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	81.09%	98.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.64%	94.45%

Plants that contains it

• Alpinia roxburghii
• Cremastra appendiculata
• Drymaria cordata
• Equisetum hyemale
• Fagopyrum esculentum
• Gastrodia elata
• Humulus lupulus
• Hydrangea chinensis
• Phellodendron amurense
• Scutellaria barbata
• Taxus baccata
• Taxus wallichiana
• Typha domingensis
• Urtica dioica

Cross-Links

• PubChem: 10701848
• NPASS: NPC216714