4-(2-Amino-1-hydroxyethyl)phenol;hydron

Details

• Internal ID: 67b4bc57-16b2-4980-bfb0-56d13554cdfe
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 4-(2-amino-1-hydroxyethyl)phenol;hydron
• SMILES (Canonical): [H+].C1=CC(=CC=C1C(CN)O)O
• SMILES (Isomeric): [H+].C1=CC(=CC=C1C(CN)O)O
• InChI: InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/p+1
• InChI Key: QHGUCRYDKWKLMG-UHFFFAOYSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₂NO₂+
• Molecular Weight: 154.19 g/mol
• Exact Mass: 154.086803626 g/mol
• Topological Polar Surface Area (TPSA): 66.50 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.50
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9776	97.76%
Caco-2	+	0.7081	70.81%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Lysosomes	0.6755	67.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9334	93.34%
OATP1B3 inhibitior	+	0.9553	95.53%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9780	97.80%
P-glycoprotein inhibitior	-	0.9899	98.99%
P-glycoprotein substrate	-	0.8824	88.24%
CYP3A4 substrate	-	0.7763	77.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4004	40.04%
CYP3A4 inhibition	-	0.8942	89.42%
CYP2C9 inhibition	-	0.9658	96.58%
CYP2C19 inhibition	-	0.9045	90.45%
CYP2D6 inhibition	-	0.9530	95.30%
CYP1A2 inhibition	-	0.9188	91.88%
CYP2C8 inhibition	-	0.6838	68.38%
CYP inhibitory promiscuity	-	0.9228	92.28%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6018	60.18%
Carcinogenicity (trinary)	Non-required	0.6178	61.78%
Eye corrosion	+	0.4947	49.47%
Eye irritation	+	0.8021	80.21%
Skin irritation	-	0.5873	58.73%
Skin corrosion	-	0.7658	76.58%
Ames mutagenesis	-	0.8524	85.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.8415	84.15%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.7003	70.03%
skin sensitisation	+	0.5372	53.72%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.7542	75.42%
Acute Oral Toxicity (c)	II	0.7046	70.46%
Estrogen receptor binding	-	0.7903	79.03%
Androgen receptor binding	-	0.6941	69.41%
Thyroid receptor binding	-	0.7713	77.13%
Glucocorticoid receptor binding	-	0.7884	78.84%
Aromatase binding	-	0.8852	88.52%
PPAR gamma	-	0.7096	70.96%
Honey bee toxicity	-	0.8693	86.93%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.9545	95.45%

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	94.25%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.55%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.48%	94.45%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.07%	93.10%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	84.98%	97.23%
CHEMBL3902	P09211	Glutathione S-transferase Pi	84.26%	93.81%
CHEMBL242	Q92731	Estrogen receptor beta	84.05%	98.35%
CHEMBL2581	P07339	Cathepsin D	83.92%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.25%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.05%	99.17%

Plants that contains it

• Citrus × aurantium
• Citrus deliciosa

Cross-Links

• PubChem: 121284558
• NPASS: NPC145635