Nocarbenzoxazole B

Details

• Internal ID: 3876b3c4-8bdc-4670-b2a5-d37302daf767
• Taxonomy: Organoheterocyclic compounds > Azoles > Oxazoles > Phenyl-1,3-oxazoles
• IUPAC Name: 2-amino-4-[5-(hydroxymethyl)-1,3-benzoxazol-2-yl]phenol
• SMILES (Canonical): C1=CC2=C(C=C1CO)N=C(O2)C3=CC(=C(C=C3)O)N
• SMILES (Isomeric): C1=CC2=C(C=C1CO)N=C(O2)C3=CC(=C(C=C3)O)N
• InChI: InChI=1S/C14H12N2O3/c15-10-6-9(2-3-12(10)18)14-16-11-5-8(7-17)1-4-13(11)19-14/h1-6,17-18H,7,15H2
• InChI Key: QDKBOYBNGQTAPK-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂N₂O₃
• Molecular Weight: 256.26 g/mol
• Exact Mass: 256.08479225 g/mol
• Topological Polar Surface Area (TPSA): 92.50 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.27
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• CHEMBL3601931

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9842	98.42%
Caco-2	-	0.9276	92.76%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4677	46.77%
OATP2B1 inhibitior	-	0.5759	57.59%
OATP1B1 inhibitior	+	0.9223	92.23%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.4791	47.91%
P-glycoprotein inhibitior	-	0.8308	83.08%
P-glycoprotein substrate	-	0.8347	83.47%
CYP3A4 substrate	-	0.6197	61.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7434	74.34%
CYP3A4 inhibition	-	0.7959	79.59%
CYP2C9 inhibition	+	0.6230	62.30%
CYP2C19 inhibition	+	0.6695	66.95%
CYP2D6 inhibition	-	0.6986	69.86%
CYP1A2 inhibition	+	0.8625	86.25%
CYP2C8 inhibition	+	0.7465	74.65%
CYP inhibitory promiscuity	+	0.5907	59.07%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8808	88.08%
Carcinogenicity (trinary)	Non-required	0.5996	59.96%
Eye corrosion	-	0.9928	99.28%
Eye irritation	-	0.8679	86.79%
Skin irritation	-	0.8074	80.74%
Skin corrosion	-	0.9471	94.71%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7282	72.82%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8651	86.51%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.8681	86.81%
Acute Oral Toxicity (c)	III	0.6228	62.28%
Estrogen receptor binding	+	0.9193	91.93%
Androgen receptor binding	+	0.8408	84.08%
Thyroid receptor binding	+	0.7020	70.20%
Glucocorticoid receptor binding	+	0.9314	93.14%
Aromatase binding	+	0.8806	88.06%
PPAR gamma	+	0.9101	91.01%
Honey bee toxicity	-	0.8381	83.81%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.4917	49.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.28%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.83%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.42%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.72%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.88%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.84%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.55%	95.50%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.97%	90.24%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.67%	91.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.20%	96.09%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.93%	91.38%
CHEMBL3891	P07384	Calpain 1	82.49%	93.04%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	81.86%	95.72%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.71%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 137133299
• LOTUS: LTS0273384
• wikiData: Q104195702