2,5-Diisopropylpyrazine

Details

• Internal ID: ed3b26d6-2531-41bd-9500-77b0fc7867b2
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrazines
• IUPAC Name: 2,5-di(propan-2-yl)pyrazine
• InChI: InChI=1S/C10H16N2/c1-7(2)9-5-12-10(6-11-9)8(3)4/h5-8H,1-4H3
• InChI Key: LXJYUERPFWUCNN-UHFFFAOYSA-N
• Popularity: 17 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆N₂
• Molecular Weight: 164.25 g/mol
• Exact Mass: 164.131348519 g/mol
• Topological Polar Surface Area (TPSA): 25.80 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.72
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 24294-83-5
• 2,5-di(propan-2-yl)pyrazine
• 2,5-Diisopropyl-pyrazine
• SCHEMBL5950443
• 2,5-bis(propan-2-yl)pyrazine
• LXJYUERPFWUCNN-UHFFFAOYSA-N
• AKOS006370977
• AB93060
• CS-0449966
• InChI=1/C10H16N2/c1-7(2)9-5-12-10(6-11-9)8(3)4/h5-8H,1-4H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.6263	62.63%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.8714	87.14%
Subcellular localzation	Mitochondria	0.7358	73.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9736	97.36%
OATP1B3 inhibitior	+	0.9571	95.71%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8761	87.61%
P-glycoprotein inhibitior	-	0.9768	97.68%
P-glycoprotein substrate	-	0.9752	97.52%
CYP3A4 substrate	-	0.8010	80.10%
CYP2C9 substrate	-	0.6306	63.06%
CYP2D6 substrate	-	0.7753	77.53%
CYP3A4 inhibition	-	0.8633	86.33%
CYP2C9 inhibition	-	0.9722	97.22%
CYP2C19 inhibition	-	0.9263	92.63%
CYP2D6 inhibition	-	0.9110	91.10%
CYP1A2 inhibition	-	0.5541	55.41%
CYP2C8 inhibition	-	0.9784	97.84%
CYP inhibitory promiscuity	-	0.9310	93.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5434	54.34%
Eye corrosion	+	0.6564	65.64%
Eye irritation	+	0.9685	96.85%
Skin irritation	+	0.7999	79.99%
Skin corrosion	+	0.5595	55.95%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5647	56.47%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.8052	80.52%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.4943	49.43%
Acute Oral Toxicity (c)	III	0.6599	65.99%
Estrogen receptor binding	-	0.8804	88.04%
Androgen receptor binding	-	0.7991	79.91%
Thyroid receptor binding	-	0.6417	64.17%
Glucocorticoid receptor binding	-	0.8368	83.68%
Aromatase binding	-	0.7918	79.18%
PPAR gamma	-	0.8771	87.71%
Honey bee toxicity	-	0.9547	95.47%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	-	0.8219	82.19%

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	86.16%	96.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.31%	97.23%
CHEMBL3401	O75469	Pregnane X receptor	82.06%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11491990
• LOTUS: LTS0234336
• wikiData: Q75064866