4-(2-Hydroxy-1-methoxypropyl)phenol

Details

• Internal ID: 47b6bae1-c3b9-4bc7-8025-a273f57c7573
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: 4-(2-hydroxy-1-methoxypropyl)phenol
• InChI: InChI=1S/C10H14O3/c1-7(11)10(13-2)8-3-5-9(12)6-4-8/h3-7,10-12H,1-2H3
• InChI Key: SZQQQHYUZUMKMC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₃
• Molecular Weight: 182.22 g/mol
• Exact Mass: 182.094294304 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.46
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9884	98.84%
Caco-2	+	0.8706	87.06%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8736	87.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8517	85.17%
OATP1B3 inhibitior	+	0.9566	95.66%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9830	98.30%
P-glycoprotein inhibitior	-	0.9691	96.91%
P-glycoprotein substrate	-	0.8912	89.12%
CYP3A4 substrate	-	0.7097	70.97%
CYP2C9 substrate	-	0.7816	78.16%
CYP2D6 substrate	+	0.3549	35.49%
CYP3A4 inhibition	-	0.9315	93.15%
CYP2C9 inhibition	-	0.9326	93.26%
CYP2C19 inhibition	-	0.8195	81.95%
CYP2D6 inhibition	-	0.9442	94.42%
CYP1A2 inhibition	-	0.8124	81.24%
CYP2C8 inhibition	-	0.9087	90.87%
CYP inhibitory promiscuity	-	0.8333	83.33%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6836	68.36%
Carcinogenicity (trinary)	Non-required	0.5422	54.22%
Eye corrosion	+	0.6419	64.19%
Eye irritation	-	0.5000	50.00%
Skin irritation	+	0.7490	74.90%
Skin corrosion	-	0.7842	78.42%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6452	64.52%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.6928	69.28%
skin sensitisation	+	0.5612	56.12%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.6641	66.41%
Acute Oral Toxicity (c)	III	0.8917	89.17%
Estrogen receptor binding	-	0.8216	82.16%
Androgen receptor binding	-	0.5347	53.47%
Thyroid receptor binding	-	0.7456	74.56%
Glucocorticoid receptor binding	-	0.8874	88.74%
Aromatase binding	-	0.7688	76.88%
PPAR gamma	-	0.7061	70.61%
Honey bee toxicity	-	0.7969	79.69%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.4763	47.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL242	Q92731	Estrogen receptor beta	93.41%	98.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.64%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.21%	98.95%
CHEMBL301	P24941	Cyclin-dependent kinase 2	91.08%	91.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.63%	91.11%
CHEMBL4208	P20618	Proteasome component C5	88.72%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.38%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.48%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.54%	95.56%
CHEMBL2535	P11166	Glucose transporter	80.42%	98.75%

Plants that contains it

• Narvalina domingensis

Cross-Links

• PubChem: 101412162
• LOTUS: LTS0192389
• wikiData: Q105264335