7-(Hydroxymethyl)-2-methyl-1,4-naphthalenedione

Details

• Internal ID: 61976719-6a64-4d24-9bfc-e20960ab0c79
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 7-(hydroxymethyl)-2-methylnaphthalene-1,4-dione
• InChI: InChI=1S/C12H10O3/c1-7-4-11(14)9-3-2-8(6-13)5-10(9)12(7)15/h2-5,13H,6H2,1H3
• InChI Key: XJPXMQYKZCXRCW-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀O₃
• Molecular Weight: 202.21 g/mol
• Exact Mass: 202.062994177 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.50
• H-Bond Acceptor: 3
• 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	+	0.6599	65.99%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8876	88.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9047	90.47%
OATP1B3 inhibitior	+	0.9579	95.79%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7649	76.49%
P-glycoprotein inhibitior	-	0.9653	96.53%
P-glycoprotein substrate	-	0.9186	91.86%
CYP3A4 substrate	-	0.6102	61.02%
CYP2C9 substrate	-	0.8006	80.06%
CYP2D6 substrate	-	0.8646	86.46%
CYP3A4 inhibition	-	0.7354	73.54%
CYP2C9 inhibition	+	0.8974	89.74%
CYP2C19 inhibition	+	0.7830	78.30%
CYP2D6 inhibition	+	0.5000	50.00%
CYP1A2 inhibition	+	0.9445	94.45%
CYP2C8 inhibition	-	0.9306	93.06%
CYP inhibitory promiscuity	+	0.7698	76.98%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7795	77.95%
Carcinogenicity (trinary)	Non-required	0.6937	69.37%
Eye corrosion	-	0.9847	98.47%
Eye irritation	+	0.9608	96.08%
Skin irritation	-	0.5903	59.03%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8626	86.26%
Micronuclear	-	0.5251	52.51%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.6463	64.63%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6282	62.82%
Acute Oral Toxicity (c)	II	0.4211	42.11%
Estrogen receptor binding	+	0.5804	58.04%
Androgen receptor binding	+	0.6500	65.00%
Thyroid receptor binding	-	0.8169	81.69%
Glucocorticoid receptor binding	+	0.6629	66.29%
Aromatase binding	+	0.5515	55.15%
PPAR gamma	-	0.8207	82.07%
Honey bee toxicity	-	0.9322	93.22%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9706	97.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.58%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.61%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.60%	90.24%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	85.60%	96.67%
CHEMBL3401	O75469	Pregnane X receptor	83.68%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.09%	96.09%

Plants that contains it

• Pyrola rotundifolia

Cross-Links

• PubChem: 11820154
• LOTUS: LTS0090679
• wikiData: Q105329133