Isoguvacine Hydrochloride

Details

• Internal ID: 7b51d58c-cd40-40c3-92ce-8973beb7e0b2
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines
• IUPAC Name: 1,2,3,6-tetrahydropyridine-4-carboxylic acid;hydrochloride
• InChI: InChI=1S/C6H9NO2.ClH/c8-6(9)5-1-3-7-4-2-5;/h1,7H,2-4H2,(H,8,9);1H
• InChI Key: SUWREQRNTXCCBL-UHFFFAOYSA-N
• Popularity: 177 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₀ClNO₂
• Molecular Weight: 163.60 g/mol
• Exact Mass: 163.0400063 g/mol
• Topological Polar Surface Area (TPSA): 49.30 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.41
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 1,2,3,6-tetrahydropyridine-4-carboxylic acid;hydrochloride
• RefChem:526630
• 68547-97-7
• 1,2,3,6-Tetrahydro-4-pyridinecarboxylic acid hydrochloride
• Iso Guvacine Hydrochloride
• Isoguvacine (hydrochloride)
• MFCD00055192
• 1,2,3,6-tetrahydropyridine-4-carboxylic acid hydrochloride
• Isoguvacine HCl
• 1,2,3,6-Tetrahydro-pyridine-4-carboxylic acid hydrochloride
• 4-Pyridinecarboxylic acid, 1,2,3,6-tetrahydro-, hydrochloride
• 1,2,3,6-TETRAHYDRO-4-PYRIDINECARBOXYLIC ACID HCL
• SR-01000075611
• 1,2,3,6-tetrahydro-4-pyridinecarboxylicacidhydrochloride
• Isoguvacine middot HCl
• MLS000859962
• SPECTRUM1502129
• CHEMBL540303
• orb1309536
• SCHEMBL7958625
• Isoguvacine hydrochloride, solid
• 1,2,3,6-Tetrahydro-pyridine-4-carboxylic acidhydrochloride
• DTXSID00218663
• TCA54797
• Tox21_500561
• HB0883
• AKOS015847455
• CCG-221865
• CS-6967
• LP00561
• SB38324
• NCGC00093946-01
• NCGC00093946-02
• NCGC00093946-03
• NCGC00261246-01
• AS-31641
• SMR000326821
• SY012592
• DB-354134
• HY-100810
• EU-0100561
• I0871
• EN300-1707188
• 1,2,5,6-tetrahydroisonicotinic acid hydrochloride
• SR-01000075611-1
• SR-01000075611-3
• Z1198149390
• 1,2,3,6-Tetrahydro-4-pyridinecarboxylic Acid Hydrochloride;

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9801	98.01%
Caco-2	+	0.5806	58.06%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6119	61.19%
OATP2B1 inhibitior	-	0.8420	84.20%
OATP1B1 inhibitior	+	0.9549	95.49%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9715	97.15%
P-glycoprotein inhibitior	-	0.9903	99.03%
P-glycoprotein substrate	-	0.9824	98.24%
CYP3A4 substrate	-	0.7732	77.32%
CYP2C9 substrate	-	0.7867	78.67%
CYP2D6 substrate	-	0.8281	82.81%
CYP3A4 inhibition	-	0.9499	94.99%
CYP2C9 inhibition	-	0.8952	89.52%
CYP2C19 inhibition	-	0.8885	88.85%
CYP2D6 inhibition	-	0.9377	93.77%
CYP1A2 inhibition	-	0.8674	86.74%
CYP2C8 inhibition	-	0.9867	98.67%
CYP inhibitory promiscuity	-	0.9887	98.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7799	77.99%
Carcinogenicity (trinary)	Non-required	0.5921	59.21%
Eye corrosion	-	0.8806	88.06%
Eye irritation	+	0.9732	97.32%
Skin irritation	-	0.5448	54.48%
Skin corrosion	-	0.8573	85.73%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8069	80.69%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.7626	76.26%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5475	54.75%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.5921	59.21%
Acute Oral Toxicity (c)	III	0.5288	52.88%
Estrogen receptor binding	-	0.9763	97.63%
Androgen receptor binding	-	0.8231	82.31%
Thyroid receptor binding	-	0.9030	90.30%
Glucocorticoid receptor binding	-	0.9095	90.95%
Aromatase binding	-	0.8401	84.01%
PPAR gamma	-	0.8013	80.13%
Honey bee toxicity	-	0.9546	95.46%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.7359	73.59%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293237	P54132	Bloom syndrome protein	3.2 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.91%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.18%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.67%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.85%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.97%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.89%	93.00%
CHEMBL2581	P07339	Cathepsin D	80.36%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 155107
• NPASS: NPC98329
• ChEMBL: CHEMBL540303