(2S,6S)-1-acetyl-2,3,6-tri(propan-2-yl)-1,3-diazinan-4-one

Details

• Internal ID: 8412c9d8-f809-4422-a9f3-4363b1480fc5
• Taxonomy: Organoheterocyclic compounds > Diazinanes
• IUPAC Name: (2S,6S)-1-acetyl-2,3,6-tri(propan-2-yl)-1,3-diazinan-4-one
• SMILES (Canonical): CC(C)C1CC(=O)N(C(N1C(=O)C)C(C)C)C(C)C
• SMILES (Isomeric): CC(C)[C@@H]1CC(=O)N([C@H](N1C(=O)C)C(C)C)C(C)C
• InChI: InChI=1S/C15H28N2O2/c1-9(2)13-8-14(19)16(11(5)6)15(10(3)4)17(13)12(7)18/h9-11,13,15H,8H2,1-7H3/t13-,15+/m0/s1
• InChI Key: HPQOXHWVTJYABW-DZGCQCFKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈N₂O₂
• Molecular Weight: 268.39 g/mol
• Exact Mass: 268.215078140 g/mol
• Topological Polar Surface Area (TPSA): 40.60 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.48
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9833	98.33%
Caco-2	+	0.6886	68.86%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6391	63.91%
OATP2B1 inhibitior	-	0.8540	85.40%
OATP1B1 inhibitior	+	0.9586	95.86%
OATP1B3 inhibitior	+	0.9427	94.27%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9340	93.40%
P-glycoprotein inhibitior	-	0.8454	84.54%
P-glycoprotein substrate	-	0.8521	85.21%
CYP3A4 substrate	-	0.5789	57.89%
CYP2C9 substrate	-	0.5981	59.81%
CYP2D6 substrate	-	0.8502	85.02%
CYP3A4 inhibition	-	0.9905	99.05%
CYP2C9 inhibition	-	0.8394	83.94%
CYP2C19 inhibition	-	0.9383	93.83%
CYP2D6 inhibition	-	0.9318	93.18%
CYP1A2 inhibition	-	0.9632	96.32%
CYP2C8 inhibition	-	0.9938	99.38%
CYP inhibitory promiscuity	-	0.9905	99.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6461	64.61%
Eye corrosion	-	0.9588	95.88%
Eye irritation	-	0.6929	69.29%
Skin irritation	-	0.6787	67.87%
Skin corrosion	-	0.8341	83.41%
Ames mutagenesis	-	0.5654	56.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4866	48.66%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.6301	63.01%
skin sensitisation	-	0.8575	85.75%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.6087	60.87%
Nephrotoxicity	-	0.5695	56.95%
Acute Oral Toxicity (c)	III	0.6375	63.75%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.6156	61.56%
Thyroid receptor binding	-	0.5845	58.45%
Glucocorticoid receptor binding	-	0.7326	73.26%
Aromatase binding	-	0.7216	72.16%
PPAR gamma	-	0.8389	83.89%
Honey bee toxicity	-	0.9170	91.70%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.9008	90.08%

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	94.40%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.82%	85.14%
CHEMBL2581	P07339	Cathepsin D	92.60%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	87.76%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.66%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.10%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.46%	95.56%

Plants that contains it

• Aconitum taipeicum

Cross-Links

• PubChem: 162916394
• LOTUS: LTS0078521
• wikiData: Q105031837