4-[(1S,2S)-1-ethoxy-2-hydroxypropyl]phenol

Details

• Internal ID: d9122b93-07dd-443e-a8b1-2373fe7abd09
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: 4-[(1S,2S)-1-ethoxy-2-hydroxypropyl]phenol
• SMILES (Canonical): CCOC(C1=CC=C(C=C1)O)C(C)O
• SMILES (Isomeric): CCO[C@@H](C1=CC=C(C=C1)O)[C@H](C)O
• InChI: InChI=1S/C11H16O3/c1-3-14-11(8(2)12)9-4-6-10(13)7-5-9/h4-8,11-13H,3H2,1-2H3/t8-,11+/m0/s1
• InChI Key: DEWMLNMGECEYBQ-GZMMTYOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₃
• Molecular Weight: 196.24 g/mol
• Exact Mass: 196.109944368 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.85
• 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	+	0.9860	98.60%
Caco-2	+	0.8157	81.57%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8838	88.38%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.8168	81.68%
OATP1B3 inhibitior	+	0.9019	90.19%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9768	97.68%
P-glycoprotein inhibitior	-	0.9753	97.53%
P-glycoprotein substrate	-	0.8724	87.24%
CYP3A4 substrate	-	0.6901	69.01%
CYP2C9 substrate	-	0.7816	78.16%
CYP2D6 substrate	+	0.3549	35.49%
CYP3A4 inhibition	-	0.8211	82.11%
CYP2C9 inhibition	-	0.7522	75.22%
CYP2C19 inhibition	-	0.7155	71.55%
CYP2D6 inhibition	-	0.8892	88.92%
CYP1A2 inhibition	+	0.5326	53.26%
CYP2C8 inhibition	-	0.8438	84.38%
CYP inhibitory promiscuity	+	0.5571	55.71%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7430	74.30%
Carcinogenicity (trinary)	Non-required	0.5791	57.91%
Eye corrosion	-	0.9129	91.29%
Eye irritation	-	0.7036	70.36%
Skin irritation	-	0.6137	61.37%
Skin corrosion	-	0.9011	90.11%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.8386	83.86%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	+	0.5506	55.06%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.5385	53.85%
Acute Oral Toxicity (c)	III	0.8524	85.24%
Estrogen receptor binding	-	0.6714	67.14%
Androgen receptor binding	-	0.5492	54.92%
Thyroid receptor binding	-	0.7187	71.87%
Glucocorticoid receptor binding	-	0.8373	83.73%
Aromatase binding	-	0.7263	72.63%
PPAR gamma	-	0.7303	73.03%
Honey bee toxicity	-	0.8942	89.42%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6950	69.50%
Fish aquatic toxicity	+	0.7877	78.77%

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%
CHEMBL2581	P07339	Cathepsin D	93.13%	98.95%
CHEMBL242	Q92731	Estrogen receptor beta	92.75%	98.35%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.88%	94.45%
CHEMBL4208	P20618	Proteasome component C5	88.44%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.25%	91.11%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.63%	93.10%
CHEMBL301	P24941	Cyclin-dependent kinase 2	84.24%	91.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.78%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	81.29%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.15%	99.17%

Plants that contains it

• Narvalina domingensis
• Physalis peruviana

Cross-Links

• PubChem: 101992391
• LOTUS: LTS0200405
• wikiData: Q105268084