4-Hydroxyethylbenzoate

Details

• Internal ID: 28e063b1-5487-4ed1-9fad-76fe19ac3a4a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids
• IUPAC Name: 4-(2-hydroxyethyl)benzoate
• SMILES (Canonical): C1=CC(=CC=C1CCO)C(=O)[O-]
• SMILES (Isomeric): C1=CC(=CC=C1CCO)C(=O)[O-]
• InChI: InChI=1S/C9H10O3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,10H,5-6H2,(H,11,12)/p-1
• InChI Key: FUWHCTSQIAULAK-UHFFFAOYSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₉O₃-
• Molecular Weight: 165.17 g/mol
• Exact Mass: 165.055169145 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): -0.42
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• FUWHCTSQIAULAK-UHFFFAOYSA-M

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9639	96.39%
Caco-2	+	0.9165	91.65%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7963	79.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9163	91.63%
OATP1B3 inhibitior	+	0.9537	95.37%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9602	96.02%
P-glycoprotein inhibitior	-	0.9833	98.33%
P-glycoprotein substrate	-	0.9405	94.05%
CYP3A4 substrate	-	0.7442	74.42%
CYP2C9 substrate	-	0.8042	80.42%
CYP2D6 substrate	-	0.8418	84.18%
CYP3A4 inhibition	-	0.9576	95.76%
CYP2C9 inhibition	-	0.9604	96.04%
CYP2C19 inhibition	-	0.9405	94.05%
CYP2D6 inhibition	-	0.9248	92.48%
CYP1A2 inhibition	-	0.7935	79.35%
CYP2C8 inhibition	-	0.7192	71.92%
CYP inhibitory promiscuity	-	0.9764	97.64%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.7674	76.74%
Eye corrosion	-	0.6398	63.98%
Eye irritation	+	0.9975	99.75%
Skin irritation	+	0.7993	79.93%
Skin corrosion	-	0.5815	58.15%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9408	94.08%
Micronuclear	-	0.8782	87.82%
Hepatotoxicity	-	0.5926	59.26%
skin sensitisation	-	0.7406	74.06%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.5818	58.18%
Acute Oral Toxicity (c)	III	0.6770	67.70%
Estrogen receptor binding	-	0.7937	79.37%
Androgen receptor binding	-	0.7142	71.42%
Thyroid receptor binding	-	0.7943	79.43%
Glucocorticoid receptor binding	-	0.8807	88.07%
Aromatase binding	-	0.7946	79.46%
PPAR gamma	-	0.5213	52.13%
Honey bee toxicity	-	0.9411	94.11%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	-	0.6528	65.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	87.60%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.92%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.33%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.98%	96.95%
CHEMBL2581	P07339	Cathepsin D	81.88%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.27%	86.92%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.96%	94.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.23%	100.00%
CHEMBL1255126	O15151	Protein Mdm4	80.23%	90.20%

Plants that contains it

• Epimedium brevicornu
• Epimedium grandiflorum
• Epimedium koreanum
• Epimedium pubescens
• Epimedium sagittatum
• Epimedium sempervirens
• Epimedium wushanense

Cross-Links

• PubChem: 22257526
• NPASS: NPC239687