1,3,3,4,4,5,8-heptadeuterio-1-methyl-2H-isoquinoline-6,7-diol

Details

• Internal ID: c7ac919f-8fa0-4a7e-a82e-abfb09ca589c
• Taxonomy: Organoheterocyclic compounds > Tetrahydroisoquinolines
• IUPAC Name: 1,3,3,4,4,5,8-heptadeuterio-1-methyl-2H-isoquinoline-6,7-diol
• InChI: InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/i2D2,3D2,4D,5D,6D
• InChI Key: IBRKLUSXDYATLG-WDYAOKGOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃NO₂
• Molecular Weight: 186.26 g/mol
• Exact Mass: 186.138565879 g/mol
• Topological Polar Surface Area (TPSA): 52.50 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.30
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9734	97.34%
Caco-2	-	0.5172	51.72%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.3973	39.73%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.8889	88.89%
OATP1B3 inhibitior	+	0.9560	95.60%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.9241	92.41%
P-glycoprotein inhibitior	-	0.8724	87.24%
P-glycoprotein substrate	-	0.8443	84.43%
CYP3A4 substrate	-	0.5398	53.98%
CYP2C9 substrate	-	0.8108	81.08%
CYP2D6 substrate	+	0.5589	55.89%
CYP3A4 inhibition	-	0.9189	91.89%
CYP2C9 inhibition	-	0.9539	95.39%
CYP2C19 inhibition	-	0.9091	90.91%
CYP2D6 inhibition	-	0.7977	79.77%
CYP1A2 inhibition	-	0.8566	85.66%
CYP2C8 inhibition	-	0.8362	83.62%
CYP inhibitory promiscuity	-	0.8804	88.04%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6858	68.58%
Eye corrosion	-	0.9837	98.37%
Eye irritation	+	0.5989	59.89%
Skin irritation	-	0.6127	61.27%
Skin corrosion	-	0.8228	82.28%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5888	58.88%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.7513	75.13%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.4855	48.55%
Acute Oral Toxicity (c)	III	0.5209	52.09%
Estrogen receptor binding	+	0.8949	89.49%
Androgen receptor binding	-	0.7694	76.94%
Thyroid receptor binding	+	0.6105	61.05%
Glucocorticoid receptor binding	+	0.7870	78.70%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5589	55.89%
Honey bee toxicity	-	0.9159	91.59%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.8717	87.17%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL234	P35462	Dopamine D3 receptor	500 nM	Ki	via Super-PRED
CHEMBL4159	Q99714	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	251.2 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.08%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.32%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.47%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.29%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.01%	92.94%
CHEMBL1951	P21397	Monoamine oxidase A	85.63%	91.49%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.44%	97.25%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.53%	93.40%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.40%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.80%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.70%	100.00%

Plants that contains it

• Aconitum carmichaelii

Cross-Links

• PubChem: 11958010
• NPASS: NPC300469