(1Z)-1-(phenylhydrazinylidene)naphthalen-2-one

Details

• Internal ID: 44700d23-cc60-417d-a91a-8012d752271a
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: (1Z)-1-(phenylhydrazinylidene)naphthalen-2-one
• InChI: InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,17H/b18-16-
• InChI Key: ZONYAPYTDIVJGG-VLGSPTGOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂N₂O
• Molecular Weight: 248.28 g/mol
• Exact Mass: 248.094963011 g/mol
• Topological Polar Surface Area (TPSA): 41.50 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.10
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9927	99.27%
Caco-2	+	0.8123	81.23%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7248	72.48%
OATP2B1 inhibitior	-	0.8626	86.26%
OATP1B1 inhibitior	+	0.9402	94.02%
OATP1B3 inhibitior	+	0.9501	95.01%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7744	77.44%
P-glycoprotein inhibitior	-	0.8450	84.50%
P-glycoprotein substrate	-	0.9297	92.97%
CYP3A4 substrate	-	0.5663	56.63%
CYP2C9 substrate	-	0.5976	59.76%
CYP2D6 substrate	-	0.8366	83.66%
CYP3A4 inhibition	-	0.6634	66.34%
CYP2C9 inhibition	-	0.5122	51.22%
CYP2C19 inhibition	+	0.8131	81.31%
CYP2D6 inhibition	-	0.5209	52.09%
CYP1A2 inhibition	+	0.9468	94.68%
CYP2C8 inhibition	-	0.8260	82.60%
CYP inhibitory promiscuity	+	0.9372	93.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5348	53.48%
Carcinogenicity (trinary)	Warning	0.4437	44.37%
Eye corrosion	-	0.9766	97.66%
Eye irritation	+	0.7911	79.11%
Skin irritation	-	0.5862	58.62%
Skin corrosion	-	0.9625	96.25%
Ames mutagenesis	+	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6094	60.94%
Micronuclear	+	0.9700	97.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	-	0.7529	75.29%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.7961	79.61%
Acute Oral Toxicity (c)	III	0.6472	64.72%
Estrogen receptor binding	+	0.9165	91.65%
Androgen receptor binding	+	0.7914	79.14%
Thyroid receptor binding	+	0.7295	72.95%
Glucocorticoid receptor binding	+	0.8803	88.03%
Aromatase binding	+	0.9558	95.58%
PPAR gamma	+	0.8248	82.48%
Honey bee toxicity	-	0.9251	92.51%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.9680	96.80%

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	93.88%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.04%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	91.53%	91.49%
CHEMBL2039	P27338	Monoamine oxidase B	88.61%	92.51%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	87.88%	94.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.07%	91.11%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.04%	96.67%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.70%	93.03%
CHEMBL2535	P11166	Glucose transporter	83.84%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.82%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.59%	94.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.46%	99.23%

Plants that contains it

• Curcuma longa

Cross-Links

• PubChem: 5858445
• NPASS: NPC80707