Isoguvacine

Details

• Internal ID: ac32c15f-a7fd-4290-be65-0990493523c0
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines
• IUPAC Name: 1,2,3,6-tetrahydropyridine-4-carboxylic acid
• InChI: InChI=1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)
• InChI Key: KRVDMABBKYMBHG-UHFFFAOYSA-N
• Popularity: 233 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₉NO₂
• Molecular Weight: 127.14 g/mol
• Exact Mass: 127.063328530 g/mol
• Topological Polar Surface Area (TPSA): 49.30 Ų
• XlogP: -2.50
• Atomic LogP (AlogP): -0.01
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 64603-90-3
• 1,2,3,6-tetrahydropyridine-4-carboxylic acid
• YTF580771Y
• 1,2,3,6-Tetrahydro-4-pyridinecarboxylic acid
• DTXSID30214855
• RefChem:791873
• DTXCID60137346
• 1,2,3,6-Tetrahydro-pyridine-4-carboxylic acid
• MFCD01365699
• 4-Pyridinecarboxylic acid, 1,2,3,6-tetrahydro-
• CHEMBL39071
• CHEBI:34799
• 1,2,3,6-Tetrahydropyridine-4-carboxylic Acid (Isoguvacine)
• UNII-YTF580771Y
• AC1OEMUS
• Spectrum_001974
• Tocris-0235
• Lopac-G-002
• Spectrum3_001869
• Biomol-NT_000254
• Lopac0_000561
• BSPBio_003318
• KBioSS_002540
• DivK1c_000115
• SCHEMBL339700
• BPBio1_000882
• GTPL4226
• KBio1_000115
• KBio2_002531
• KBio2_005099
• KBio2_007667
• KBio3_002820
• KRVDMABBKYMBHG-UHFFFAOYSA-N
• NINDS_000115
• BDBM50032955
• STK504020
• ZINC03872953
• AKOS006343506
• CCG-204651
• SB38116
• SDCCGSBI-0050544.P003
• IDI1_000115
• NCGC00015456-01
• NCGC00015456-02
• NCGC00015456-03
• NCGC00015456-04
• NCGC00015456-05
• NCGC00015456-09
• NCGC00024509-01
• NCGC00024509-02
• NCGC00024509-03
• DA-17730
• 1,2,3,6-tetrahydropyridinium-4-carboxylate
• CS-0342300
• EN300-152783
• 1,2,3,6-tetrahydropyridin-1-ium-4-carboxylate
• Q6085784
• BRD-K66480997-003-10-0
• 4-Pyridinecarboxylic acid, 1,2,3,6-tetrahydro-; 1,2,3,6-Tetrahydropyridine-4-carboxylic acid;

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9705	97.05%
Caco-2	+	0.5806	58.06%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5881	58.81%
OATP2B1 inhibitior	-	0.8420	84.20%
OATP1B1 inhibitior	+	0.9521	95.21%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9715	97.15%
P-glycoprotein inhibitior	-	0.9903	99.03%
P-glycoprotein substrate	-	0.9860	98.60%
CYP3A4 substrate	-	0.7850	78.50%
CYP2C9 substrate	-	0.7867	78.67%
CYP2D6 substrate	-	0.8281	82.81%
CYP3A4 inhibition	-	0.9773	97.73%
CYP2C9 inhibition	-	0.9308	93.08%
CYP2C19 inhibition	-	0.9307	93.07%
CYP2D6 inhibition	-	0.9569	95.69%
CYP1A2 inhibition	-	0.9074	90.74%
CYP2C8 inhibition	-	0.9894	98.94%
CYP inhibitory promiscuity	-	0.9923	99.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8943	89.43%
Carcinogenicity (trinary)	Non-required	0.6739	67.39%
Eye corrosion	-	0.7480	74.80%
Eye irritation	+	0.9732	97.32%
Skin irritation	+	0.5432	54.32%
Skin corrosion	-	0.8442	84.42%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8069	80.69%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.7731	77.31%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.5953	59.53%
Acute Oral Toxicity (c)	III	0.5901	59.01%
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	-	0.9593	95.93%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.8213	82.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.49%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	86.46%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.28%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.17%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.88%	97.09%
CHEMBL2581	P07339	Cathepsin D	82.18%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.97%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.89%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3765
• NPASS: NPC7392
• ChEMBL: CHEMBL39071