7-hydroxy-6-methoxy-2H-isoquinolin-1-one

Details

• Internal ID: 3a12a0a5-9476-4c94-9553-66e808ffbebb
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives
• IUPAC Name: 7-hydroxy-6-methoxy-2H-isoquinolin-1-one
• InChI: InChI=1S/C10H9NO3/c1-14-9-4-6-2-3-11-10(13)7(6)5-8(9)12/h2-5,12H,1H3,(H,11,13)
• InChI Key: YYEIJLABMZNYGQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₉NO₃
• Molecular Weight: 191.18 g/mol
• Exact Mass: 191.058243149 g/mol
• Topological Polar Surface Area (TPSA): 58.60 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.24
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	-	0.5386	53.86%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6939	69.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9495	94.95%
OATP1B3 inhibitior	+	0.9702	97.02%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9252	92.52%
P-glycoprotein inhibitior	-	0.9755	97.55%
P-glycoprotein substrate	-	0.8861	88.61%
CYP3A4 substrate	-	0.6076	60.76%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.8230	82.30%
CYP3A4 inhibition	-	0.8018	80.18%
CYP2C9 inhibition	-	0.9012	90.12%
CYP2C19 inhibition	-	0.8841	88.41%
CYP2D6 inhibition	-	0.8740	87.40%
CYP1A2 inhibition	+	0.8826	88.26%
CYP2C8 inhibition	-	0.7873	78.73%
CYP inhibitory promiscuity	-	0.7142	71.42%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5775	57.75%
Eye corrosion	-	0.9935	99.35%
Eye irritation	+	0.9622	96.22%
Skin irritation	-	0.7871	78.71%
Skin corrosion	-	0.9791	97.91%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8251	82.51%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.5427	54.27%
skin sensitisation	-	0.9418	94.18%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.6630	66.30%
Acute Oral Toxicity (c)	III	0.5005	50.05%
Estrogen receptor binding	-	0.6507	65.07%
Androgen receptor binding	-	0.7571	75.71%
Thyroid receptor binding	-	0.6870	68.70%
Glucocorticoid receptor binding	-	0.6097	60.97%
Aromatase binding	+	0.5853	58.53%
PPAR gamma	-	0.5557	55.57%
Honey bee toxicity	-	0.9276	92.76%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.5749	57.49%
Fish aquatic toxicity	-	0.6947	69.47%

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	97.74%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.63%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.46%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.91%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	90.12%	94.75%
CHEMBL2535	P11166	Glucose transporter	89.52%	98.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.10%	93.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.38%	85.14%
CHEMBL2581	P07339	Cathepsin D	86.32%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.42%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.37%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.69%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.44%	99.15%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.40%	83.10%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.95%	93.99%
CHEMBL4208	P20618	Proteasome component C5	81.47%	90.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.42%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	81.13%	90.20%

Plants that contains it

• Menispermum dauricum

Cross-Links

• PubChem: 12148518
• NPASS: NPC64802
• LOTUS: LTS0003297
• wikiData: Q105368492