7-Methoxy-6-methylpyren-2-ol

Details

• Internal ID: c36fb702-9cab-41c6-98ec-ca50981c9c8a
• Taxonomy: Benzenoids > Pyrenes
• IUPAC Name: 7-methoxy-6-methylpyren-2-ol
• SMILES (Canonical): CC1=C(C=C2C=CC3=CC(=CC4=C3C2=C1C=C4)O)OC
• SMILES (Isomeric): CC1=C(C=C2C=CC3=CC(=CC4=C3C2=C1C=C4)O)OC
• InChI: InChI=1S/C18H14O2/c1-10-15-6-5-12-8-14(19)7-11-3-4-13(9-16(10)20-2)18(15)17(11)12/h3-9,19H,1-2H3
• InChI Key: TWTAZQAHGAVWNP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄O₂
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.099379685 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.61
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8743	87.43%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7912	79.12%
OATP2B1 inhibitior	-	0.8619	86.19%
OATP1B1 inhibitior	+	0.9192	91.92%
OATP1B3 inhibitior	+	0.9815	98.15%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.5820	58.20%
P-glycoprotein inhibitior	-	0.8428	84.28%
P-glycoprotein substrate	-	0.8181	81.81%
CYP3A4 substrate	-	0.5802	58.02%
CYP2C9 substrate	-	0.7664	76.64%
CYP2D6 substrate	+	0.4558	45.58%
CYP3A4 inhibition	-	0.8376	83.76%
CYP2C9 inhibition	-	0.5835	58.35%
CYP2C19 inhibition	+	0.6615	66.15%
CYP2D6 inhibition	-	0.8753	87.53%
CYP1A2 inhibition	+	0.9739	97.39%
CYP2C8 inhibition	+	0.7630	76.30%
CYP inhibitory promiscuity	+	0.5127	51.27%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7372	73.72%
Carcinogenicity (trinary)	Non-required	0.4628	46.28%
Eye corrosion	-	0.9734	97.34%
Eye irritation	+	0.9618	96.18%
Skin irritation	-	0.5728	57.28%
Skin corrosion	-	0.9708	97.08%
Ames mutagenesis	+	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4863	48.63%
Micronuclear	-	0.5623	56.23%
Hepatotoxicity	+	0.6447	64.47%
skin sensitisation	+	0.5459	54.59%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7092	70.92%
Acute Oral Toxicity (c)	III	0.6226	62.26%
Estrogen receptor binding	+	0.9203	92.03%
Androgen receptor binding	+	0.6478	64.78%
Thyroid receptor binding	+	0.6902	69.02%
Glucocorticoid receptor binding	+	0.8282	82.82%
Aromatase binding	+	0.7866	78.66%
PPAR gamma	+	0.8116	81.16%
Honey bee toxicity	-	0.9307	93.07%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9379	93.79%

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	93.42%	91.11%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	91.70%	89.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.83%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.55%	95.56%
CHEMBL2535	P11166	Glucose transporter	87.79%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.51%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.38%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.69%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.02%	94.45%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	83.90%	92.68%
CHEMBL4208	P20618	Proteasome component C5	83.52%	90.00%
CHEMBL1951	P21397	Monoamine oxidase A	82.98%	91.49%
CHEMBL1255126	O15151	Protein Mdm4	80.52%	90.20%

Plants that contains it

• Juncus effusus

Cross-Links

• PubChem: 102515807
• LOTUS: LTS0039796
• wikiData: Q105266084