3-[(1S)-1-hydroxyethyl]phenol

Details

• Internal ID: c5a8a26d-af7d-4ae1-ba38-fea62bba7b40
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
• IUPAC Name: 3-[(1S)-1-hydroxyethyl]phenol
• SMILES (Canonical): CC(C1=CC(=CC=C1)O)O
• SMILES (Isomeric): C[C@@H](C1=CC(=CC=C1)O)O
• InChI: InChI=1S/C8H10O2/c1-6(9)7-3-2-4-8(10)5-7/h2-6,9-10H,1H3/t6-/m0/s1
• InChI Key: COJRWHSKVYUZHQ-LURJTMIESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀O₂
• Molecular Weight: 138.16 g/mol
• Exact Mass: 138.068079557 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.45
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 194545-44-3
• (S)-3-(1-HYDROXYPROPYL)PHENOL
• (S)-3-(1-Hydroxyethyl)phenol
• SCHEMBL2026260
• AKOS011391131
• CS-0258860
• EN300-71630
• Z959151706

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.7292	72.92%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8395	83.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9454	94.54%
OATP1B3 inhibitior	+	0.9663	96.63%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9648	96.48%
P-glycoprotein inhibitior	-	0.9852	98.52%
P-glycoprotein substrate	-	0.8923	89.23%
CYP3A4 substrate	-	0.7283	72.83%
CYP2C9 substrate	-	0.7664	76.64%
CYP2D6 substrate	+	0.3689	36.89%
CYP3A4 inhibition	-	0.8508	85.08%
CYP2C9 inhibition	-	0.8619	86.19%
CYP2C19 inhibition	-	0.9055	90.55%
CYP2D6 inhibition	-	0.9791	97.91%
CYP1A2 inhibition	-	0.7361	73.61%
CYP2C8 inhibition	-	0.9776	97.76%
CYP inhibitory promiscuity	-	0.7961	79.61%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.5501	55.01%
Carcinogenicity (trinary)	Non-required	0.5775	57.75%
Eye corrosion	+	0.9502	95.02%
Eye irritation	+	0.9427	94.27%
Skin irritation	+	0.9038	90.38%
Skin corrosion	+	0.9325	93.25%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8260	82.60%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	+	0.9237	92.37%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	-	0.8033	80.33%
Acute Oral Toxicity (c)	II	0.5252	52.52%
Estrogen receptor binding	-	0.9211	92.11%
Androgen receptor binding	-	0.8861	88.61%
Thyroid receptor binding	-	0.7312	73.12%
Glucocorticoid receptor binding	-	0.9053	90.53%
Aromatase binding	-	0.9104	91.04%
PPAR gamma	-	0.7805	78.05%
Honey bee toxicity	-	0.9157	91.57%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.4000	40.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.48%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.39%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.08%	96.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	89.40%	97.23%
CHEMBL2535	P11166	Glucose transporter	88.78%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.90%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.59%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.63%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.85%	86.33%
CHEMBL4208	P20618	Proteasome component C5	82.10%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.29%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.15%	93.56%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.08%	93.81%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.07%	85.14%

Plants that contains it

• Arachis hypogaea
• Oxalis pes-caprae

Cross-Links

• PubChem: 40715758
• LOTUS: LTS0160112
• wikiData: Q105198130