1,6-Dimethylpyrene-2,7-diol

Details

• Internal ID: 7bb4c145-9426-4296-bad3-e594b1cc09eb
• Taxonomy: Benzenoids > Pyrenes
• IUPAC Name: 1,6-dimethylpyrene-2,7-diol
• SMILES (Canonical): CC1=C(C=C2C=CC3=C4C2=C1C=CC4=CC(=C3C)O)O
• SMILES (Isomeric): CC1=C(C=C2C=CC3=C4C2=C1C=CC4=CC(=C3C)O)O
• InChI: InChI=1S/C18H14O2/c1-9-13-5-3-12-8-16(20)10(2)14-6-4-11(7-15(9)19)17(13)18(12)14/h3-8,19-20H,1-2H3
• InChI Key: YVIRWYDEYOKIRX-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): 40.50 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.61
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• 468103-76-6
• 1,6-dimethylpyrene-2,7-diol
• starbld0032799
• orb1681023
• TTA10376
• AKOS040762869

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8904	89.04%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8030	80.30%
OATP2B1 inhibitior	-	0.5696	56.96%
OATP1B1 inhibitior	+	0.9180	91.80%
OATP1B3 inhibitior	+	0.9432	94.32%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.4654	46.54%
P-glycoprotein inhibitior	-	0.9112	91.12%
P-glycoprotein substrate	-	0.9512	95.12%
CYP3A4 substrate	-	0.7161	71.61%
CYP2C9 substrate	-	0.7905	79.05%
CYP2D6 substrate	+	0.3652	36.52%
CYP3A4 inhibition	-	0.8432	84.32%
CYP2C9 inhibition	+	0.8326	83.26%
CYP2C19 inhibition	+	0.7084	70.84%
CYP2D6 inhibition	-	0.8546	85.46%
CYP1A2 inhibition	+	0.9800	98.00%
CYP2C8 inhibition	-	0.7652	76.52%
CYP inhibitory promiscuity	+	0.6792	67.92%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7142	71.42%
Carcinogenicity (trinary)	Non-required	0.5139	51.39%
Eye corrosion	-	0.9614	96.14%
Eye irritation	+	0.9546	95.46%
Skin irritation	+	0.5164	51.64%
Skin corrosion	-	0.9183	91.83%
Ames mutagenesis	+	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5387	53.87%
Micronuclear	-	0.5641	56.41%
Hepatotoxicity	+	0.7315	73.15%
skin sensitisation	+	0.8213	82.13%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.6394	63.94%
Acute Oral Toxicity (c)	III	0.6519	65.19%
Estrogen receptor binding	+	0.9161	91.61%
Androgen receptor binding	+	0.6014	60.14%
Thyroid receptor binding	+	0.7445	74.45%
Glucocorticoid receptor binding	+	0.8791	87.91%
Aromatase binding	+	0.8003	80.03%
PPAR gamma	+	0.8746	87.46%
Honey bee toxicity	-	0.9837	98.37%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9705	97.05%

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	94.19%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	92.66%	91.49%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.69%	93.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.41%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.97%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.65%	99.15%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.73%	89.62%
CHEMBL2581	P07339	Cathepsin D	81.70%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	80.22%	94.73%

Plants that contains it

• Juncus acutus

Cross-Links

• PubChem: 11129112
• LOTUS: LTS0180969
• wikiData: Q105365419