Debrisoquine

Details

• Internal ID: 8bf35f55-a551-4b4e-a6d2-593317af9919
• Taxonomy: Organoheterocyclic compounds > Tetrahydroisoquinolines
• IUPAC Name: 3,4-dihydro-1H-isoquinoline-2-carboximidamide
• InChI: InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)
• InChI Key: JWPGJSVJDAJRLW-UHFFFAOYSA-N
• Popularity: 2,573 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃N₃
• Molecular Weight: 175.23 g/mol
• Exact Mass: 175.110947427 g/mol
• Topological Polar Surface Area (TPSA): 53.10 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.94
• H-Bond Acceptor: 1
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• Debrisoquin
• 1131-64-2
• Debrisochinum
• Isocaramidine
• Debrisoquina
• Debrisoquinum
• 3,4-dihydroisoquinoline-2(1H)-carboximidamide
• DEBRISOQUIN SULFATE
• Declinax
• Equitonil
• 2(1H)-Isoquinolinecarboximidamide, 3,4-dihydro-
• Isocaramidine sulfate
• 3,4-Dihydro-2(1H)-isoquinolinecarboxamidine
• Debrisoquin hemisulfate
• 3,4-dihydro-1H-isoquinoline-2-carboximidamide
• 3,4-Dihydro-2(1H)-isoquinolinecarboximidamide
• 2(1H)-Isoquinolinecarboximidamide,3,4-dihydro-
• Debrisoquine; Isocaramidine
• Debrisoquin-13C,15N2 Hemisulfate
• CHEMBL169901
• X31CDK040E
• CHEBI:34665
• 1,2,3,4-tetrahydroisoquinoline-2-carboximidamide
• Debrisoquinum [INN-Latin]
• Debrisoquina [INN-Spanish]
• Debrisoquine [INN:BAN]
• Ro 5-3307/1
• 1246814-89-0
• 3,4-Dihydro-2(1H)-isoquinolinecarboxamidine sulfate (2:1)
• NSC139330
• SR-01000075159
• NCGC00016513-01
• CAS-581-88-4
• EINECS 214-470-1
• UNII-X31CDK040E
• 3,4-Dihydro-2(1H)-isoquinoline carboxamidine sulfate
• 3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXAMIDINE
• 2-Amidino-1,2,3,4-tetrahydroisoquinoline
• DEBRISOQUIN [MI]
• Prestwick0_000372
• Prestwick1_000372
• Prestwick2_000372
• Prestwick3_000372
• DEBRISOQUINE [INN]
• Lopac0_000326
• BSPBio_000523
• DEBRISOQUINE [WHO-DD]
• SCHEMBL309184
• SPBio_002444
• BPBio1_000577
• DTXSID7022885
• 1,2,3, 4-Tetrahydro-isoquinoline-2-carboxamidine sulfate
• HMS2089P09
• 2(1H)-Isoquinolinecarboxamidine, 3,4-dihydro-, sulfate (2:1)
• BCP18785
• HY-B1624
• BDBM50122613
• AKOS000225362
• BS-3952
• DB04840
• SDCCGSBI-0206944.P002
• Sulfuric acid compound with 3,4-dihydro-2(1H)-isoquinolinecarboximidamide (1:1)
• NCGC00016513-02
• NCGC00016513-03
• SBI-0206944.P001
• CS-0013557
• FT-0691983
• EN300-8045934
• 3,4-Dihydro-2(1H)-isoquinolinecarboximidamide #
• Q3704421
• SR-01000075159-1
• SR-01000075159-4
• 2(1H)-Isoquinolinecarboxamidine, 3,4-dihydro- (7CI,8CI)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9678	96.78%
Caco-2	+	0.9498	94.98%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.4989	49.89%
OATP2B1 inhibitior	-	0.8659	86.59%
OATP1B1 inhibitior	+	0.9798	97.98%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	+	0.6000	60.00%
OCT2 inhibitior	+	0.6500	65.00%
BSEP inhibitior	-	0.8781	87.81%
P-glycoprotein inhibitior	-	0.9895	98.95%
P-glycoprotein substrate	-	0.7741	77.41%
CYP3A4 substrate	-	0.7417	74.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4865	48.65%
CYP3A4 inhibition	-	0.9532	95.32%
CYP2C9 inhibition	-	0.9549	95.49%
CYP2C19 inhibition	-	0.9026	90.26%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.9045	90.45%
CYP2C8 inhibition	-	0.9422	94.22%
CYP inhibitory promiscuity	-	0.9462	94.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6699	66.99%
Eye corrosion	-	0.9792	97.92%
Eye irritation	-	0.7233	72.33%
Skin irritation	-	0.6083	60.83%
Skin corrosion	-	0.7970	79.70%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5327	53.27%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8432	84.32%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.8077	80.77%
Acute Oral Toxicity (c)	III	0.6755	67.55%
Estrogen receptor binding	-	0.7655	76.55%
Androgen receptor binding	-	0.6191	61.91%
Thyroid receptor binding	-	0.6052	60.52%
Glucocorticoid receptor binding	-	0.6837	68.37%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.5582	55.82%
Honey bee toxicity	-	0.9477	94.77%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	-	0.4593	45.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.95%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.01%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.66%	93.99%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.18%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.40%	86.33%
CHEMBL3902	P09211	Glutathione S-transferase Pi	85.23%	93.81%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	85.07%	96.03%
CHEMBL4208	P20618	Proteasome component C5	83.46%	90.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.33%	96.25%
CHEMBL2581	P07339	Cathepsin D	81.73%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.93%	95.89%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.74%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 2966
• LOTUS: LTS0154946
• wikiData: Q3704421