CID 7059534

Details

• Internal ID: 3e64735f-4401-46d8-9f2d-fe55ab527a6a
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines
• IUPAC Name: 1,2,3,6-tetrahydropyridin-1-ium-4-carboxylate
• SMILES (Canonical): C1C[NH2+]CC=C1C(=O)[O-]
• SMILES (Isomeric): C1C[NH2+]CC=C1C(=O)[O-]
• 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: 1 reference 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): 56.70 Ų
• XlogP: -1.90
• Atomic LogP (AlogP): -2.37
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9490	94.90%
Caco-2	+	0.5806	58.06%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Lysosomes	0.5994	59.94%
OATP2B1 inhibitior	-	0.8420	84.20%
OATP1B1 inhibitior	+	0.9665	96.65%
OATP1B3 inhibitior	+	0.9460	94.60%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.9715	97.15%
P-glycoprotein inhibitior	-	0.9903	99.03%
P-glycoprotein substrate	-	0.9819	98.19%
CYP3A4 substrate	-	0.7118	71.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8393	83.93%
CYP3A4 inhibition	-	0.9868	98.68%
CYP2C9 inhibition	-	0.9034	90.34%
CYP2C19 inhibition	-	0.8910	89.10%
CYP2D6 inhibition	-	0.9158	91.58%
CYP1A2 inhibition	-	0.8028	80.28%
CYP2C8 inhibition	-	0.9734	97.34%
CYP inhibitory promiscuity	-	0.9755	97.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8128	81.28%
Carcinogenicity (trinary)	Non-required	0.6398	63.98%
Eye corrosion	-	0.6093	60.93%
Eye irritation	+	0.9732	97.32%
Skin irritation	+	0.5869	58.69%
Skin corrosion	-	0.6835	68.35%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8069	80.69%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.7807	78.07%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.4872	48.72%
Acute Oral Toxicity (c)	III	0.5564	55.64%
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	-	0.9458	94.58%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	-	0.8500	85.00%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3561	P24046	GABA receptor rho-1 subunit	39000 nM; 38904.51 nM	EC50; EC50	PMID: 25038482; PMID: 25038482
CHEMBL1963	P16473	Thyroid stimulating hormone receptor	25118.9 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.71%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.93%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.79%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.05%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 7059534
• NPASS: NPC7392
• ChEMBL: CHEMBL39071