4-[2-(Dimethylamino)ethyl]-4-(4-hydroxyphenyl)cyclohex-2-en-1-one

Details

• Internal ID: 61772c4e-3f43-490b-813b-9f30ce1874b4
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 4-[2-(dimethylamino)ethyl]-4-(4-hydroxyphenyl)cyclohex-2-en-1-one
• InChI: InChI=1S/C16H21NO2/c1-17(2)12-11-16(9-7-15(19)8-10-16)13-3-5-14(18)6-4-13/h3-7,9,18H,8,10-12H2,1-2H3
• InChI Key: QVPLXXHKAJMJHF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₁NO₂
• Molecular Weight: 259.34 g/mol
• Exact Mass: 259.157228913 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.50
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.8729	87.29%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8055	80.55%
OATP2B1 inhibitior	-	0.7206	72.06%
OATP1B1 inhibitior	+	0.8103	81.03%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7447	74.47%
P-glycoprotein inhibitior	-	0.9295	92.95%
P-glycoprotein substrate	-	0.7142	71.42%
CYP3A4 substrate	+	0.6470	64.70%
CYP2C9 substrate	-	0.8070	80.70%
CYP2D6 substrate	+	0.3458	34.58%
CYP3A4 inhibition	-	0.6850	68.50%
CYP2C9 inhibition	-	0.8075	80.75%
CYP2C19 inhibition	-	0.8582	85.82%
CYP2D6 inhibition	+	0.5125	51.25%
CYP1A2 inhibition	-	0.5362	53.62%
CYP2C8 inhibition	-	0.9385	93.85%
CYP inhibitory promiscuity	-	0.8774	87.74%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6328	63.28%
Carcinogenicity (trinary)	Non-required	0.7055	70.55%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.5395	53.95%
Skin irritation	-	0.7016	70.16%
Skin corrosion	-	0.7965	79.65%
Ames mutagenesis	-	0.7024	70.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.5794	57.94%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5076	50.76%
skin sensitisation	-	0.7487	74.87%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.6530	65.30%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.8405	84.05%
Acute Oral Toxicity (c)	III	0.6832	68.32%
Estrogen receptor binding	-	0.6232	62.32%
Androgen receptor binding	+	0.6842	68.42%
Thyroid receptor binding	-	0.5712	57.12%
Glucocorticoid receptor binding	+	0.5699	56.99%
Aromatase binding	+	0.6722	67.22%
PPAR gamma	-	0.7417	74.17%
Honey bee toxicity	-	0.9095	90.95%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9342	93.42%

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	95.68%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.54%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.93%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	94.31%	93.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.98%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.36%	93.99%
CHEMBL4208	P20618	Proteasome component C5	86.54%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.67%	89.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.91%	85.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.75%	90.71%

Plants that contains it

• Mesembryanthemum varians

Cross-Links

• PubChem: 10978176
• LOTUS: LTS0027825
• wikiData: Q105228822