(2Z)-2-hydroxyimino-1-(4-hydroxyphenyl)ethanone

Details

• Internal ID: 11ea7e24-1a56-46c9-86b2-2d8c06ee5812
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives
• IUPAC Name: (2Z)-2-hydroxyimino-1-(4-hydroxyphenyl)ethanone
• InChI: InChI=1S/C8H7NO3/c10-7-3-1-6(2-4-7)8(11)5-9-12/h1-5,10,12H/b9-5-
• InChI Key: QIMBQAFHVVTXTD-UITAMQMPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₇NO₃
• Molecular Weight: 165.15 g/mol
• Exact Mass: 165.042593085 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.03
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9843	98.43%
Caco-2	+	0.9077	90.77%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8406	84.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8873	88.73%
OATP1B3 inhibitior	+	0.9568	95.68%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9657	96.57%
P-glycoprotein inhibitior	-	0.9792	97.92%
P-glycoprotein substrate	-	0.9820	98.20%
CYP3A4 substrate	-	0.7168	71.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8220	82.20%
CYP3A4 inhibition	-	0.6659	66.59%
CYP2C9 inhibition	-	0.9197	91.97%
CYP2C19 inhibition	-	0.6026	60.26%
CYP2D6 inhibition	-	0.8331	83.31%
CYP1A2 inhibition	-	0.5136	51.36%
CYP2C8 inhibition	-	0.6072	60.72%
CYP inhibitory promiscuity	-	0.7874	78.74%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	+	0.5093	50.93%
Carcinogenicity (trinary)	Non-required	0.5709	57.09%
Eye corrosion	-	0.8347	83.47%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.6088	60.88%
Skin corrosion	-	0.8826	88.26%
Ames mutagenesis	-	0.6954	69.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.9354	93.54%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.5845	58.45%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.6184	61.84%
Acute Oral Toxicity (c)	III	0.6131	61.31%
Estrogen receptor binding	-	0.8322	83.22%
Androgen receptor binding	-	0.5342	53.42%
Thyroid receptor binding	-	0.6885	68.85%
Glucocorticoid receptor binding	-	0.6832	68.32%
Aromatase binding	-	0.5687	56.87%
PPAR gamma	-	0.6940	69.40%
Honey bee toxicity	-	0.9388	93.88%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.4072	40.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.24%	91.11%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.72%	93.10%
CHEMBL4208	P20618	Proteasome component C5	86.69%	90.00%
CHEMBL3194	P02766	Transthyretin	85.50%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.23%	95.56%
CHEMBL242	Q92731	Estrogen receptor beta	83.08%	98.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.12%	99.17%
CHEMBL2535	P11166	Glucose transporter	80.72%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.46%	86.33%

Plants that contains it

• Soymida febrifuga

Cross-Links

• PubChem: 6412242
• NPASS: NPC122409