2-[(4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylphenol

Details

• Internal ID: cc8ff038-9150-428c-944b-af08550772af
• Taxonomy: Benzenoids > Phenols > Cresols > Meta cresols
• IUPAC Name: 2-[(4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylphenol
• SMILES (Canonical): CC1=CC(=C(C=C1)C2(COC(O2)(C)C)CO)O
• SMILES (Isomeric): CC1=CC(=C(C=C1)[C@]2(COC(O2)(C)C)CO)O
• InChI: InChI=1S/C13H18O4/c1-9-4-5-10(11(15)6-9)13(7-14)8-16-12(2,3)17-13/h4-6,14-15H,7-8H2,1-3H3/t13-/m1/s1
• InChI Key: PLNWGQHTSFMIJY-CYBMUJFWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₄
• Molecular Weight: 238.28 g/mol
• Exact Mass: 238.12050905 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.67
• H-Bond Acceptor: 4
• 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	+	0.8935	89.35%
Caco-2	+	0.6453	64.53%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8068	80.68%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.8961	89.61%
OATP1B3 inhibitior	+	0.9154	91.54%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6474	64.74%
P-glycoprotein inhibitior	-	0.9578	95.78%
P-glycoprotein substrate	-	0.8346	83.46%
CYP3A4 substrate	-	0.5384	53.84%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.7732	77.32%
CYP3A4 inhibition	-	0.7726	77.26%
CYP2C9 inhibition	-	0.7274	72.74%
CYP2C19 inhibition	-	0.7695	76.95%
CYP2D6 inhibition	-	0.9510	95.10%
CYP1A2 inhibition	-	0.7282	72.82%
CYP2C8 inhibition	-	0.8047	80.47%
CYP inhibitory promiscuity	-	0.5440	54.40%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4911	49.11%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.5430	54.30%
Skin irritation	-	0.8211	82.11%
Skin corrosion	-	0.9431	94.31%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7152	71.52%
Micronuclear	-	0.7060	70.60%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.7974	79.74%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6349	63.49%
Estrogen receptor binding	+	0.7425	74.25%
Androgen receptor binding	-	0.4885	48.85%
Thyroid receptor binding	-	0.5555	55.55%
Glucocorticoid receptor binding	-	0.6524	65.24%
Aromatase binding	-	0.4885	48.85%
PPAR gamma	+	0.6330	63.30%
Honey bee toxicity	-	0.9706	97.06%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8380	83.80%

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	98.42%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.04%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.95%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.22%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.81%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.70%	90.24%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.40%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	84.32%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.23%	89.00%
CHEMBL4208	P20618	Proteasome component C5	83.54%	90.00%
CHEMBL4581	P52732	Kinesin-like protein 1	82.38%	93.18%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.88%	94.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.79%	94.62%

Plants that contains it

• Ageratina glechonophylla
• Centipeda minima

Cross-Links

• PubChem: 162876331
• LOTUS: LTS0138575
• wikiData: Q105211071