1-Naphthaldehyde

Details

• Internal ID: 5c47a9d1-2969-4ac7-b34f-e085b1fdd1e2
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: naphthalene-1-carbaldehyde
• SMILES (Canonical): C1=CC=C2C(=C1)C=CC=C2C=O
• SMILES (Isomeric): C1=CC=C2C(=C1)C=CC=C2C=O
• InChI: InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H
• InChI Key: SQAINHDHICKHLX-UHFFFAOYSA-N
• Popularity: 768 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₈O
• Molecular Weight: 156.18 g/mol
• Exact Mass: 156.057514874 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.65
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 66-77-3
• naphthalene-1-carbaldehyde
• 1-Formylnaphthalene
• 1-Naphthylaldehyde
• alpha-Naphthaldehyde
• 1-NAPHTHALENECARBOXALDEHYDE
• alpha-Naphthal
• Naphthaldehyde
• naphthalene-1-aldehyde
• .alpha.-Naphthaldehyde
• .alpha.-Naphthylaldehyde
• .alpha.-Naphthal
• alpha-Naphthylcarboxaldehyde
• .alpha.-Naphthylcarboxaldehyde
• 1-naphthylcarboxaldehyde
• I-Napthaldehyde
• 1-naphtaldehyde
• 1-Napthaldehyde
• NSC 6106
• MFCD00004003
• NAPHTHALENECARBOXALDEHYDE
• CHEBI:52367
• alphaalpha-naphthaldehyde
• Naphthalene-1-carboxaldehyde
• H3I0B5F8SX
• CHEMBL3265260
• NSC-6106
• alpha-Naphthylaldehyde
• 1-Formylnaphthalene; 1-Naphthylaldehyde; 1-Naphthylcarboxaldehyde
• EINECS 200-633-4
• BRN 0386082
• naphthal
• 1naphthaldehyde
• formylnaphthalene
• 4-Naphthalene-1-carboxaldehyde
• a-Naphthal
• A-Naphthaldehyde
• 1-naphtoaldehyde
• 1-napthylaldehyde
• 1-Naphthoaldehyde
• 1-naphthyl aldehyde
• alpha-naphthoaldehyde
• naphthaleneformaldehyde
• naphthalene-formaldehyde
• 1-naphthalenecarbaldehyde
• 1-naphthalencarboxaldehyde
• Naphtalene-1-carbaldehyde
• 1-Naphthaldehyde, 95%
• naphthalene-1 carbaldehyde
• naphthaline-1-carbaldehyde
• bmse000532
• UNII-H3I0B5F8SX
• SCHEMBL9005
• BIDD:GT0176
• .ALPHA.-NAPHTHOALDEHYDE
• DTXSID5058775
• NSC6106
• CS-D1451
• BDBM50013801
• AKOS000118888
• AC-5796
• AM62619
• .ALPHA.-NAPHTHALENECARBOXALDEHYDE
• NCGC00341016-01
• 30678-61-6
• AS-19333
• PD139181
• FT-0608101
• FT-0672609
• N0002
• EN300-19124
• D70897
• AB01331896-02
• A835544
• W-104738
• Q21050985
• F2190-0608
• Z104472874
• InChI=1/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9491	94.91%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.6099	60.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9069	90.69%
OATP1B3 inhibitior	+	0.9664	96.64%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8211	82.11%
P-glycoprotein inhibitior	-	0.9762	97.62%
P-glycoprotein substrate	-	0.9850	98.50%
CYP3A4 substrate	-	0.6660	66.60%
CYP2C9 substrate	-	0.8185	81.85%
CYP2D6 substrate	-	0.6950	69.50%
CYP3A4 inhibition	-	0.9408	94.08%
CYP2C9 inhibition	-	0.9600	96.00%
CYP2C19 inhibition	-	0.8061	80.61%
CYP2D6 inhibition	-	0.9182	91.82%
CYP1A2 inhibition	+	0.8809	88.09%
CYP2C8 inhibition	-	0.9247	92.47%
CYP inhibitory promiscuity	-	0.5909	59.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6100	61.00%
Carcinogenicity (trinary)	Non-required	0.5790	57.90%
Eye corrosion	+	0.5945	59.45%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.8562	85.62%
Skin corrosion	-	0.8048	80.48%
Ames mutagenesis	+	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7797	77.97%
Micronuclear	-	0.7009	70.09%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	+	0.9337	93.37%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.5856	58.56%
Acute Oral Toxicity (c)	III	0.8408	84.08%
Estrogen receptor binding	-	0.7531	75.31%
Androgen receptor binding	-	0.6242	62.42%
Thyroid receptor binding	-	0.6771	67.71%
Glucocorticoid receptor binding	-	0.7954	79.54%
Aromatase binding	-	0.6507	65.07%
PPAR gamma	-	0.6331	63.31%
Honey bee toxicity	-	0.9191	91.91%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9539	95.39%

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	96.07%	95.56%
CHEMBL3959	P16083	Quinone reductase 2	88.08%	89.49%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	86.31%	98.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.82%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	83.60%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.44%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.13%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.06%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.02%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6195
• LOTUS: LTS0114342
• wikiData: Q103818302