Pyrronazol C2

Details

• Internal ID: 3d474e90-974d-450e-941e-d353a1f10a37
• Taxonomy: Organoheterocyclic compounds > Azoles > Oxazoles > 2,4-disubstituted oxazoles
• IUPAC Name: 1-[2-[(Z)-1-(5-chloro-1H-pyrrol-2-yl)prop-1-en-2-yl]-1,3-oxazol-4-yl]-2-methylbutane-1,3-diol
• InChI: InChI=1S/C15H19ClN2O3/c1-8(6-11-4-5-13(16)17-11)15-18-12(7-21-15)14(20)9(2)10(3)19/h4-7,9-10,14,17,19-20H,1-3H3/b8-6-
• InChI Key: OWGSIPWEKDUMBP-VURMDHGXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₉ClN₂O₃
• Molecular Weight: 310.77 g/mol
• Exact Mass: 310.1084202 g/mol
• Topological Polar Surface Area (TPSA): 82.30 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.27
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• 1-[2-[(Z)-1-(5-chloro-1H-pyrrol-2-yl)prop-1-en-2-yl]-1,3-oxazol-4-yl]-2-methylbutane-1,3-diol
• 1-(2-((Z)-1-(5-chloro-1H-pyrrol-2-yl)prop-1-en-2-yl)-1,3-oxazol-4-yl)-2-methylbutane-1,3-diol
• RefChem:177959
• CHEBI:204576

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9726	97.26%
Caco-2	+	0.6012	60.12%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4767	47.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9170	91.70%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6735	67.35%
P-glycoprotein inhibitior	-	0.8549	85.49%
P-glycoprotein substrate	-	0.8358	83.58%
CYP3A4 substrate	+	0.5203	52.03%
CYP2C9 substrate	-	0.6232	62.32%
CYP2D6 substrate	-	0.8085	80.85%
CYP3A4 inhibition	-	0.7956	79.56%
CYP2C9 inhibition	-	0.6517	65.17%
CYP2C19 inhibition	-	0.6443	64.43%
CYP2D6 inhibition	-	0.8793	87.93%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.6268	62.68%
CYP inhibitory promiscuity	+	0.6128	61.28%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7365	73.65%
Carcinogenicity (trinary)	Non-required	0.4930	49.30%
Eye corrosion	-	0.9822	98.22%
Eye irritation	-	0.9820	98.20%
Skin irritation	-	0.7468	74.68%
Skin corrosion	-	0.9275	92.75%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5501	55.01%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8539	85.39%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6093	60.93%
Acute Oral Toxicity (c)	III	0.5271	52.71%
Estrogen receptor binding	+	0.6916	69.16%
Androgen receptor binding	+	0.5838	58.38%
Thyroid receptor binding	+	0.8057	80.57%
Glucocorticoid receptor binding	+	0.6447	64.47%
Aromatase binding	+	0.7340	73.40%
PPAR gamma	+	0.5400	54.00%
Honey bee toxicity	-	0.8433	84.33%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5627	56.27%
Fish aquatic toxicity	-	0.4529	45.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.07%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	93.67%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.39%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.09%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	87.85%	94.75%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	87.76%	100.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	83.50%	92.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.94%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.44%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585246
• LOTUS: LTS0171000
• wikiData: Q77386727