(2E,4E)-1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]hexa-2,4-dien-1-one

Details

• Internal ID: abb49019-cfc0-4b22-a8a4-720ceafb228b
• Taxonomy: Organoheterocyclic compounds > Diazinanes > Piperazines
• IUPAC Name: (2E,4E)-1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]hexa-2,4-dien-1-one
• SMILES (Canonical): CC=CC=CC(=O)N1CC(NCC1C)C
• SMILES (Isomeric): C/C=C/C=C/C(=O)N1C[C@@H](NC[C@H]1C)C
• InChI: InChI=1S/C12H20N2O/c1-4-5-6-7-12(15)14-9-10(2)13-8-11(14)3/h4-7,10-11,13H,8-9H2,1-3H3/b5-4+,7-6+/t10-,11+/m0/s1
• InChI Key: NHTCAHYQNDAZCU-APDXDPTBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀N₂O
• Molecular Weight: 208.30 g/mol
• Exact Mass: 208.157563266 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.33
• H-Bond Acceptor: 2
• 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	+	0.9688	96.88%
Caco-2	+	0.8960	89.60%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.5948	59.48%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.9430	94.30%
OATP1B3 inhibitior	+	0.9427	94.27%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8686	86.86%
P-glycoprotein inhibitior	-	0.9851	98.51%
P-glycoprotein substrate	-	0.7640	76.40%
CYP3A4 substrate	-	0.5463	54.63%
CYP2C9 substrate	-	0.8103	81.03%
CYP2D6 substrate	-	0.8537	85.37%
CYP3A4 inhibition	-	0.9434	94.34%
CYP2C9 inhibition	-	0.9145	91.45%
CYP2C19 inhibition	-	0.8135	81.35%
CYP2D6 inhibition	-	0.9146	91.46%
CYP1A2 inhibition	-	0.7138	71.38%
CYP2C8 inhibition	-	0.9663	96.63%
CYP inhibitory promiscuity	-	0.9418	94.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5786	57.86%
Eye corrosion	-	0.9203	92.03%
Eye irritation	-	0.9060	90.60%
Skin irritation	-	0.5349	53.49%
Skin corrosion	-	0.8026	80.26%
Ames mutagenesis	+	0.5063	50.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.4273	42.73%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.6519	65.19%
skin sensitisation	-	0.8835	88.35%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6853	68.53%
Acute Oral Toxicity (c)	III	0.7201	72.01%
Estrogen receptor binding	-	0.9506	95.06%
Androgen receptor binding	-	0.5886	58.86%
Thyroid receptor binding	-	0.7487	74.87%
Glucocorticoid receptor binding	-	0.8888	88.88%
Aromatase binding	-	0.8226	82.26%
PPAR gamma	-	0.8169	81.69%
Honey bee toxicity	-	0.9290	92.90%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.5938	59.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.68%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.62%	97.25%
CHEMBL284	P27487	Dipeptidyl peptidase IV	84.62%	95.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.27%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.81%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	80.62%	91.19%

Plants that contains it

• Zephyranthes candida

Cross-Links

• PubChem: 71454343
• LOTUS: LTS0194611
• wikiData: Q105179570