2-(2-Methoxypropyl)-5-methyl-1,4-benzenediol

Details

• Internal ID: 4eab43e4-cb57-464b-9360-55d99baeac59
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: 2-(2-methoxypropyl)-5-methylbenzene-1,4-diol
• SMILES (Canonical): CC1=CC(=C(C=C1O)CC(C)OC)O
• SMILES (Isomeric): CC1=CC(=C(C=C1O)CC(C)OC)O
• InChI: InChI=1S/C11H16O3/c1-7-4-11(13)9(6-10(7)12)5-8(2)14-3/h4,6,8,12-13H,5H2,1-3H3
• InChI Key: OJOKJVGGOVOIJJ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₃
• Molecular Weight: 196.24 g/mol
• Exact Mass: 196.109944368 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.98
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	+	0.5264	52.64%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8861	88.61%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9401	94.01%
OATP1B3 inhibitior	+	0.9391	93.91%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9230	92.30%
P-glycoprotein inhibitior	-	0.9701	97.01%
P-glycoprotein substrate	-	0.9368	93.68%
CYP3A4 substrate	-	0.6791	67.91%
CYP2C9 substrate	-	0.7887	78.87%
CYP2D6 substrate	+	0.3935	39.35%
CYP3A4 inhibition	-	0.8325	83.25%
CYP2C9 inhibition	-	0.8222	82.22%
CYP2C19 inhibition	-	0.5968	59.68%
CYP2D6 inhibition	-	0.7666	76.66%
CYP1A2 inhibition	-	0.5267	52.67%
CYP2C8 inhibition	-	0.9485	94.85%
CYP inhibitory promiscuity	-	0.6473	64.73%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6767	67.67%
Carcinogenicity (trinary)	Non-required	0.6187	61.87%
Eye corrosion	-	0.8454	84.54%
Eye irritation	+	0.5531	55.31%
Skin irritation	-	0.6618	66.18%
Skin corrosion	-	0.8297	82.97%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4234	42.34%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5080	50.80%
skin sensitisation	-	0.5355	53.55%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.6965	69.65%
Acute Oral Toxicity (c)	III	0.7418	74.18%
Estrogen receptor binding	-	0.5602	56.02%
Androgen receptor binding	-	0.7056	70.56%
Thyroid receptor binding	-	0.6646	66.46%
Glucocorticoid receptor binding	-	0.6045	60.45%
Aromatase binding	-	0.8354	83.54%
PPAR gamma	-	0.6442	64.42%
Honey bee toxicity	-	0.9591	95.91%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9270	92.70%

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	96.95%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.68%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.10%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.88%	99.15%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	88.67%	92.68%
CHEMBL4208	P20618	Proteasome component C5	86.75%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	86.48%	94.73%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.75%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.71%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.60%	90.24%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.19%	92.62%

Plants that contains it

• Nigella sativa

Cross-Links

• PubChem: 10012907
• LOTUS: LTS0073730
• wikiData: Q105193184