(1Z)-1-[(2,4-dimethylphenyl)hydrazinylidene]naphthalen-2-one

Details

• Internal ID: a0e9d0b2-061d-4774-ab3d-32860ae752e1
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: (1Z)-1-[(2,4-dimethylphenyl)hydrazinylidene]naphthalen-2-one
• SMILES (Canonical): CC1=CC(=C(C=C1)NN=C2C(=O)C=CC3=CC=CC=C32)C
• SMILES (Isomeric): CC1=CC(=C(C=C1)N/N=C/2\C(=O)C=CC3=CC=CC=C32)C
• InChI: InChI=1S/C18H16N2O/c1-12-7-9-16(13(2)11-12)19-20-18-15-6-4-3-5-14(15)8-10-17(18)21/h3-11,19H,1-2H3/b20-18-
• InChI Key: YPXOPAFVVHXQDP-ZZEZOPTASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆N₂O
• Molecular Weight: 276.30 g/mol
• Exact Mass: 276.126263138 g/mol
• Topological Polar Surface Area (TPSA): 41.50 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.72
• 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	+	0.9934	99.34%
Caco-2	+	0.9632	96.32%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8036	80.36%
OATP2B1 inhibitior	-	0.8515	85.15%
OATP1B1 inhibitior	+	0.9295	92.95%
OATP1B3 inhibitior	+	0.9526	95.26%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8598	85.98%
P-glycoprotein inhibitior	-	0.5404	54.04%
P-glycoprotein substrate	-	0.7855	78.55%
CYP3A4 substrate	+	0.5368	53.68%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.8592	85.92%
CYP3A4 inhibition	+	0.5884	58.84%
CYP2C9 inhibition	-	0.5345	53.45%
CYP2C19 inhibition	+	0.7344	73.44%
CYP2D6 inhibition	-	0.5793	57.93%
CYP1A2 inhibition	+	0.8940	89.40%
CYP2C8 inhibition	-	0.7366	73.66%
CYP inhibitory promiscuity	+	0.9396	93.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5310	53.10%
Carcinogenicity (trinary)	Warning	0.4132	41.32%
Eye corrosion	-	0.9805	98.05%
Eye irritation	+	0.8522	85.22%
Skin irritation	-	0.7010	70.10%
Skin corrosion	-	0.9524	95.24%
Ames mutagenesis	+	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6739	67.39%
Micronuclear	+	0.9500	95.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.7700	77.00%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.7989	79.89%
Acute Oral Toxicity (c)	III	0.7000	70.00%
Estrogen receptor binding	+	0.9539	95.39%
Androgen receptor binding	+	0.8047	80.47%
Thyroid receptor binding	+	0.8140	81.40%
Glucocorticoid receptor binding	+	0.8870	88.70%
Aromatase binding	+	0.8808	88.08%
PPAR gamma	-	0.5544	55.44%
Honey bee toxicity	-	0.9183	91.83%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9747	97.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.64%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	98.44%	91.49%
CHEMBL2039	P27338	Monoamine oxidase B	97.95%	92.51%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.76%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.90%	85.14%
CHEMBL240	Q12809	HERG	91.29%	89.76%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	88.82%	96.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.43%	91.11%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.05%	81.11%
CHEMBL2535	P11166	Glucose transporter	86.57%	98.75%
CHEMBL230	P35354	Cyclooxygenase-2	86.53%	89.63%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.45%	93.03%
CHEMBL3401	O75469	Pregnane X receptor	84.22%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.85%	89.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.98%	89.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.77%	86.33%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.73%	87.67%

Plants that contains it

• Curcuma longa

Cross-Links

• PubChem: 5809936
• NPASS: NPC165966