2-Naphthaldehyde

Details

• Internal ID: 7c2240d6-69ee-4e14-8cdd-152d6908ea32
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: naphthalene-2-carbaldehyde
• SMILES (Canonical): C1=CC=C2C=C(C=CC2=C1)C=O
• SMILES (Isomeric): C1=CC=C2C=C(C=CC2=C1)C=O
• InChI: InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H
• InChI Key: PJKVFARRVXDXAD-UHFFFAOYSA-N
• Popularity: 524 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: 3.00
• Atomic LogP (AlogP): 2.65
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 66-99-9
• 2-Naphthalenecarboxaldehyde
• 2-Formylnaphthalene
• beta-Naphthaldehyde
• beta-Formylnaphthalene
• beta-Naphthylcarboxaldehyde
• GZX30H50DE
• CHEBI:52368
• NSC-8557
• DTXSID6075352
• RefChem:88449
• DTXCID7044687
• 200-640-2
• naphthalene-2-carbaldehyde
• .beta.-Naphthaldehyde
• .beta.-Formylnaphthalene
• naphthalene-2-carboxaldehyde
• MFCD00004094
• .beta.-Naphthylcarboxaldehyde
• 2-naphthalenealdehyde
• .beta.-Naphthylaldehyde
• 2-Formylnaphthalene; 2-Naphthalenealdehyde
• beta-Naphthylaldehyde
• NSC 8557
• EINECS 200-640-2
• BRN 0507750
• 2-naphtaldehyde
• 2-Napthaldehyde
• naphthyl aldehyde
• 2-naphtoaldehyde
• 2-naphthal
• 2-naphthoaldehyde
• 2-naphthalaldehyde
• 2-naphthylaldehyde
• ss--Naphthaldehyde
• beta-naphthoaldehyde
• naphthalene-2-aldehyde
• 2-naphthylcarboxaldehyde
• 2-naphthalenecarbaldehyde
• 2-naphthalencarboxaldehyde
• Naphtalene-2-carbaldehyde
• 2-Naphthaldehyde, 98%
• naphthalene-2 carbaldehyde
• bmse000679
• UNII-GZX30H50DE
• 2-Naphathalenecarboxaldehyde
• SCHEMBL51340
• SCHEMBL69325
• 4-07-00-01288 (Beilstein Handbook Reference)
• orb2939835
• SCHEMBL3919235
• SCHEMBL5746189
• SCHEMBL5748128
• SCHEMBL5749036
• SCHEMBL5749564
• SCHEMBL5750311
• SCHEMBL5750368
• CHEMBL2289234
• SCHEMBL30229844
• NSC8557
• Formylnaphthalene;2-Naphthaldehyde
• BCP26680
• CS-D1121
• HY-Y0075
• SBB058891
• AKOS000120509
• AC-1415
• FN08328
• AS-14485
• BP-12503
• PD210612
• DB-021404
• N0003
• NS00041031
• ST50824564
• EN300-20918
• 66N999
• F10988
• F209194
• Q27104792
• F2191-0027
• Z104484858
• InChI=1/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9138	91.38%
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	+	0.9304	93.04%
OATP1B3 inhibitior	+	0.9664	96.64%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8312	83.12%
P-glycoprotein inhibitior	-	0.9832	98.32%
P-glycoprotein substrate	-	0.9946	99.46%
CYP3A4 substrate	-	0.7530	75.30%
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	-	0.8954	89.54%
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	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7398	73.98%
Micronuclear	-	0.7009	70.09%
Hepatotoxicity	+	0.8024	80.24%
skin sensitisation	+	0.9337	93.37%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.6880	68.80%
Acute Oral Toxicity (c)	III	0.8408	84.08%
Estrogen receptor binding	-	0.6080	60.80%
Androgen receptor binding	+	0.6452	64.52%
Thyroid receptor binding	-	0.7686	76.86%
Glucocorticoid receptor binding	-	0.7345	73.45%
Aromatase binding	-	0.5807	58.07%
PPAR gamma	-	0.7231	72.31%
Honey bee toxicity	-	0.8969	89.69%
Biodegradation	-	0.5250	52.50%
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	96.04%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.15%	91.11%
CHEMBL3959	P16083	Quinone reductase 2	88.93%	89.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.89%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.68%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	83.03%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.49%	95.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.23%	94.62%

Plants that contains it

• Diospyros ebenum

Cross-Links

• PubChem: 6201
• NPASS: NPC103346