4-[2-[(4-Hydroxyphenyl)methylidene]hydrazinyl]benzaldehyde

Details

• Internal ID: 2cd07671-cea4-43a1-9f5a-fd0cd8221563
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylhydrazines
• IUPAC Name: 4-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]benzaldehyde
• InChI: InChI=1S/C14H12N2O2/c17-10-12-1-5-13(6-2-12)16-15-9-11-3-7-14(18)8-4-11/h1-10,16,18H
• InChI Key: YLWMWIDVEMNSMX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂N₂O₂
• Molecular Weight: 240.26 g/mol
• Exact Mass: 240.089877630 g/mol
• Topological Polar Surface Area (TPSA): 61.70 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.65
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9834	98.34%
Caco-2	+	0.8186	81.86%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8653	86.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8735	87.35%
OATP1B3 inhibitior	+	0.9330	93.30%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7675	76.75%
P-glycoprotein inhibitior	-	0.9097	90.97%
P-glycoprotein substrate	-	0.9319	93.19%
CYP3A4 substrate	-	0.6689	66.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7918	79.18%
CYP3A4 inhibition	+	0.6088	60.88%
CYP2C9 inhibition	+	0.5410	54.10%
CYP2C19 inhibition	-	0.6543	65.43%
CYP2D6 inhibition	-	0.7009	70.09%
CYP1A2 inhibition	+	0.6657	66.57%
CYP2C8 inhibition	-	0.7664	76.64%
CYP inhibitory promiscuity	+	0.6928	69.28%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	+	0.5737	57.37%
Carcinogenicity (trinary)	Warning	0.4430	44.30%
Eye corrosion	-	0.9820	98.20%
Eye irritation	+	0.9224	92.24%
Skin irritation	-	0.5114	51.14%
Skin corrosion	-	0.9520	95.20%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6311	63.11%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.6183	61.83%
skin sensitisation	-	0.7279	72.79%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.6509	65.09%
Acute Oral Toxicity (c)	III	0.7000	70.00%
Estrogen receptor binding	+	0.9640	96.40%
Androgen receptor binding	+	0.5283	52.83%
Thyroid receptor binding	+	0.6669	66.69%
Glucocorticoid receptor binding	+	0.8184	81.84%
Aromatase binding	+	0.9476	94.76%
PPAR gamma	+	0.7737	77.37%
Honey bee toxicity	-	0.9354	93.54%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9150	91.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	97.74%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.59%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.36%	91.11%
CHEMBL3038469	P24941	CDK2/Cyclin A	90.77%	91.38%
CHEMBL3401	O75469	Pregnane X receptor	90.00%	94.73%
CHEMBL301	P24941	Cyclin-dependent kinase 2	89.16%	91.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.35%	94.45%
CHEMBL2535	P11166	Glucose transporter	82.32%	98.75%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	82.27%	95.42%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.88%	83.57%
CHEMBL4973	P43004	Excitatory amino acid transporter 2	80.15%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163092768
• LOTUS: LTS0020212
• wikiData: Q105350353