(1R)-1-(2-hydroxy-6-methylphenyl)ethane-1,2-diol

Details

• Internal ID: 156119b0-27f0-4560-9a8f-d5afd94e9406
• Taxonomy: Benzenoids > Phenols > Cresols > Meta cresols
• IUPAC Name: (1R)-1-(2-hydroxy-6-methylphenyl)ethane-1,2-diol
• SMILES (Canonical): CC1=C(C(=CC=C1)O)C(CO)O
• SMILES (Isomeric): CC1=C(C(=CC=C1)O)[C@H](CO)O
• InChI: InChI=1S/C9H12O3/c1-6-3-2-4-7(11)9(6)8(12)5-10/h2-4,8,10-12H,5H2,1H3/t8-/m0/s1
• InChI Key: UEFJTAUSZUHPLN-QMMMGPOBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₃
• Molecular Weight: 168.19 g/mol
• Exact Mass: 168.078644241 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.73
• 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	+	0.9116	91.16%
Caco-2	+	0.6243	62.43%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7388	73.88%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	+	0.9387	93.87%
OATP1B3 inhibitior	+	0.9659	96.59%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9344	93.44%
P-glycoprotein inhibitior	-	0.9847	98.47%
P-glycoprotein substrate	-	0.9338	93.38%
CYP3A4 substrate	-	0.6483	64.83%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	-	0.7104	71.04%
CYP3A4 inhibition	-	0.8457	84.57%
CYP2C9 inhibition	-	0.9163	91.63%
CYP2C19 inhibition	-	0.9347	93.47%
CYP2D6 inhibition	-	0.9548	95.48%
CYP1A2 inhibition	-	0.7113	71.13%
CYP2C8 inhibition	-	0.9156	91.56%
CYP inhibitory promiscuity	-	0.8342	83.42%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6741	67.41%
Eye corrosion	-	0.9721	97.21%
Eye irritation	+	0.7378	73.78%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.7746	77.46%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7112	71.12%
Micronuclear	-	0.6453	64.53%
Hepatotoxicity	-	0.7071	70.71%
skin sensitisation	+	0.8315	83.15%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7419	74.19%
Acute Oral Toxicity (c)	III	0.7791	77.91%
Estrogen receptor binding	-	0.8754	87.54%
Androgen receptor binding	-	0.8084	80.84%
Thyroid receptor binding	-	0.8255	82.55%
Glucocorticoid receptor binding	-	0.8497	84.97%
Aromatase binding	-	0.8941	89.41%
PPAR gamma	-	0.6262	62.62%
Honey bee toxicity	-	0.9842	98.42%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.6122	61.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.90%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.10%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.68%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.50%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.92%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.65%	99.15%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.23%	93.65%

Plants that contains it

• Acourtia nana

Cross-Links

• PubChem: 162967922
• LOTUS: LTS0040720
• wikiData: Q105270864