2,6-Dideuterio-4-(2-hydroxyethyl)phenol

Details

• Internal ID: 17e410d5-7669-4b45-b25a-f455a683a476
• Taxonomy: Benzenoids > Phenols > Tyrosols and derivatives > Tyrosols
• IUPAC Name: 2,6-dideuterio-4-(2-hydroxyethyl)phenol
• SMILES (Canonical): C1=CC(=CC=C1CCO)O
• SMILES (Isomeric): [2H]C1=CC(=CC(=C1O)[2H])CCO
• InChI: InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2/i3D,4D
• InChI Key: YCCILVSKPBXVIP-NMQOAUCRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀O₂
• Molecular Weight: 140.18 g/mol
• Exact Mass: 140.080633049 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.93
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.7240	72.40%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8902	89.02%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8124	81.24%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9317	93.17%
P-glycoprotein inhibitior	-	0.9693	96.93%
P-glycoprotein substrate	-	0.9292	92.92%
CYP3A4 substrate	-	0.6981	69.81%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	+	0.3900	39.00%
CYP3A4 inhibition	-	0.9081	90.81%
CYP2C9 inhibition	-	0.8346	83.46%
CYP2C19 inhibition	-	0.7253	72.53%
CYP2D6 inhibition	-	0.9395	93.95%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8260	82.60%
CYP inhibitory promiscuity	-	0.7155	71.55%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7710	77.10%
Carcinogenicity (trinary)	Non-required	0.7064	70.64%
Eye corrosion	-	0.5733	57.33%
Eye irritation	+	0.9198	91.98%
Skin irritation	+	0.7298	72.98%
Skin corrosion	-	0.8626	86.26%
Ames mutagenesis	-	0.7154	71.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.8142	81.42%
Micronuclear	-	0.8282	82.82%
Hepatotoxicity	-	0.5913	59.13%
skin sensitisation	+	0.9383	93.83%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.7460	74.60%
Acute Oral Toxicity (c)	III	0.6277	62.77%
Estrogen receptor binding	-	0.6422	64.22%
Androgen receptor binding	-	0.5936	59.36%
Thyroid receptor binding	+	0.5784	57.84%
Glucocorticoid receptor binding	-	0.7123	71.23%
Aromatase binding	-	0.7468	74.68%
PPAR gamma	+	0.5435	54.35%
Honey bee toxicity	-	0.9557	95.57%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.7832	78.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.80%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	86.19%	98.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.06%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.45%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.35%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.09%	94.45%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.42%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.83%	99.17%

Plants that contains it

• Akebia quinata
• Allium victorialis
• Capsella bursa-pastoris
• Chelidonium majus
• Crocus sativus
• Fraxinus ornus
• Glycine max
• Hordeum vulgare
• Lophophora williamsii
• Plantago major
• Rhodiola chrysanthemifolia subsp. sacra
• Rhodiola crenulata
• Silybum marianum
• Viscum album

Cross-Links

• PubChem: 10773058
• NPASS: NPC50934