4-[2-(Dimethylamino)ethyl]-4-(4-methoxyphenyl)cyclohexan-1-one

Details

• Internal ID: 7c434a56-8d87-4a7a-b102-7df7b96a4d5d
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 4-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)cyclohexan-1-one
• SMILES (Canonical): CN(C)CCC1(CCC(=O)CC1)C2=CC=C(C=C2)OC
• SMILES (Isomeric): CN(C)CCC1(CCC(=O)CC1)C2=CC=C(C=C2)OC
• InChI: InChI=1S/C17H25NO2/c1-18(2)13-12-17(10-8-15(19)9-11-17)14-4-6-16(20-3)7-5-14/h4-7H,8-13H2,1-3H3
• InChI Key: IYCQRHFPIDEHQW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₅NO₂
• Molecular Weight: 275.40 g/mol
• Exact Mass: 275.188529040 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.03
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.9227	92.27%
Blood Brain Barrier	+	0.7108	71.08%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8840	88.40%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.9306	93.06%
OATP1B3 inhibitior	+	0.9418	94.18%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.6725	67.25%
P-glycoprotein inhibitior	-	0.8283	82.83%
P-glycoprotein substrate	-	0.8546	85.46%
CYP3A4 substrate	+	0.6133	61.33%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.6547	65.47%
CYP3A4 inhibition	-	0.6440	64.40%
CYP2C9 inhibition	-	0.7441	74.41%
CYP2C19 inhibition	-	0.8084	80.84%
CYP2D6 inhibition	+	0.5456	54.56%
CYP1A2 inhibition	-	0.6037	60.37%
CYP2C8 inhibition	-	0.9711	97.11%
CYP inhibitory promiscuity	-	0.8437	84.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.6387	63.87%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.6567	65.67%
Skin irritation	-	0.7373	73.73%
Skin corrosion	-	0.8372	83.72%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7094	70.94%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5637	56.37%
skin sensitisation	-	0.7915	79.15%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.8305	83.05%
Acute Oral Toxicity (c)	III	0.5650	56.50%
Estrogen receptor binding	-	0.6175	61.75%
Androgen receptor binding	+	0.5762	57.62%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5772	57.72%
Aromatase binding	+	0.6233	62.33%
PPAR gamma	-	0.7769	77.69%
Honey bee toxicity	-	0.9001	90.01%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8983	89.83%

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	96.37%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.56%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.97%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.65%	93.99%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.10%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.88%	94.00%
CHEMBL4208	P20618	Proteasome component C5	86.72%	90.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.51%	96.67%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.88%	92.62%
CHEMBL221	P23219	Cyclooxygenase-1	81.83%	90.17%

Plants that contains it

• Mesembryanthemum varians

Cross-Links

• PubChem: 10901833
• LOTUS: LTS0061100
• wikiData: Q105122664