1-[4-(Hydroxymethyl)phenoxy]but-3-yn-2-ol

Details

• Internal ID: 85d1e519-4e93-4390-9947-37d241d0fc9f
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: 1-[4-(hydroxymethyl)phenoxy]but-3-yn-2-ol
• SMILES (Canonical): C#CC(COC1=CC=C(C=C1)CO)O
• SMILES (Isomeric): C#CC(COC1=CC=C(C=C1)CO)O
• InChI: InChI=1S/C11H12O3/c1-2-10(13)8-14-11-5-3-9(7-12)4-6-11/h1,3-6,10,12-13H,7-8H2
• InChI Key: MWNWDGVAPVLTNK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₃
• Molecular Weight: 192.21 g/mol
• Exact Mass: 192.078644241 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.55
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9819	98.19%
Caco-2	+	0.6972	69.72%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8496	84.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9271	92.71%
OATP1B3 inhibitior	+	0.9276	92.76%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7434	74.34%
P-glycoprotein inhibitior	-	0.9716	97.16%
P-glycoprotein substrate	-	0.9417	94.17%
CYP3A4 substrate	-	0.6311	63.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3556	35.56%
CYP3A4 inhibition	-	0.8671	86.71%
CYP2C9 inhibition	-	0.9497	94.97%
CYP2C19 inhibition	-	0.7404	74.04%
CYP2D6 inhibition	-	0.9677	96.77%
CYP1A2 inhibition	-	0.7931	79.31%
CYP2C8 inhibition	-	0.8145	81.45%
CYP inhibitory promiscuity	-	0.7690	76.90%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7524	75.24%
Carcinogenicity (trinary)	Non-required	0.5608	56.08%
Eye corrosion	-	0.9113	91.13%
Eye irritation	+	0.6362	63.62%
Skin irritation	+	0.5354	53.54%
Skin corrosion	-	0.8739	87.39%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6851	68.51%
Micronuclear	-	0.8327	83.27%
Hepatotoxicity	-	0.6178	61.78%
skin sensitisation	+	0.7337	73.37%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.8222	82.22%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.8575	85.75%
Acute Oral Toxicity (c)	III	0.8067	80.67%
Estrogen receptor binding	+	0.5440	54.40%
Androgen receptor binding	-	0.5400	54.00%
Thyroid receptor binding	-	0.7120	71.20%
Glucocorticoid receptor binding	-	0.6282	62.82%
Aromatase binding	-	0.6301	63.01%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8632	86.32%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6850	68.50%
Fish aquatic toxicity	-	0.7686	76.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	98.14%	92.51%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.64%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.74%	91.11%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	88.72%	94.97%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.16%	86.92%
CHEMBL4208	P20618	Proteasome component C5	87.91%	90.00%
CHEMBL2581	P07339	Cathepsin D	87.85%	98.95%
CHEMBL3902	P09211	Glutathione S-transferase Pi	85.48%	93.81%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.14%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.02%	94.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.66%	89.67%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	82.23%	92.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.86%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.11%	96.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.75%	97.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75069166
• LOTUS: LTS0155726
• wikiData: Q104172129