4-(3-Methylpyrazin-2-yl)butane-1,2,3-triol

Details

• Internal ID: e27230aa-a261-4667-98bf-bd429b4574a6
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrazines
• IUPAC Name: 4-(3-methylpyrazin-2-yl)butane-1,2,3-triol
• SMILES (Canonical): CC1=NC=CN=C1CC(C(CO)O)O
• SMILES (Isomeric): CC1=NC=CN=C1CC(C(CO)O)O
• InChI: InChI=1S/C9H14N2O3/c1-6-7(11-3-2-10-6)4-8(13)9(14)5-12/h2-3,8-9,12-14H,4-5H2,1H3
• InChI Key: KIUSNPVZHFRLAJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄N₂O₃
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.10044231 g/mol
• Topological Polar Surface Area (TPSA): 86.50 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -0.96
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• 163046-71-7
• Pedatisectine D

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8821	88.21%
Caco-2	-	0.7504	75.04%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6163	61.63%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.9575	95.75%
OATP1B3 inhibitior	+	0.9486	94.86%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8892	88.92%
P-glycoprotein inhibitior	-	0.9853	98.53%
P-glycoprotein substrate	-	0.8759	87.59%
CYP3A4 substrate	-	0.6811	68.11%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.7364	73.64%
CYP3A4 inhibition	-	0.9708	97.08%
CYP2C9 inhibition	-	0.9223	92.23%
CYP2C19 inhibition	-	0.9204	92.04%
CYP2D6 inhibition	-	0.9241	92.41%
CYP1A2 inhibition	-	0.7922	79.22%
CYP2C8 inhibition	-	0.9543	95.43%
CYP inhibitory promiscuity	-	0.9820	98.20%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6866	68.66%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.8643	86.43%
Skin irritation	-	0.7453	74.53%
Skin corrosion	-	0.9261	92.61%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4249	42.49%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	-	0.5733	57.33%
skin sensitisation	-	0.8226	82.26%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8194	81.94%
Acute Oral Toxicity (c)	III	0.6767	67.67%
Estrogen receptor binding	-	0.8851	88.51%
Androgen receptor binding	-	0.7214	72.14%
Thyroid receptor binding	-	0.6996	69.96%
Glucocorticoid receptor binding	-	0.8236	82.36%
Aromatase binding	-	0.8163	81.63%
PPAR gamma	-	0.7126	71.26%
Honey bee toxicity	-	0.9746	97.46%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	-	0.9391	93.91%

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	95.09%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	90.71%	94.73%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.59%	93.10%
CHEMBL2581	P07339	Cathepsin D	87.94%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.29%	85.14%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.29%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.10%	95.56%

Plants that contains it

• Pinellia pedatisecta

Cross-Links

• PubChem: 5319803
• NPASS: NPC264840