2-(1-Propenyl)-3,4,5,6-tetrahydropyridine

Details

• Internal ID: 9a0f8170-cd3e-470d-b83a-55238dcadf37
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines
• IUPAC Name: 6-[(E)-prop-1-enyl]-2,3,4,5-tetrahydropyridine
• SMILES (Canonical): CC=CC1=NCCCC1
• SMILES (Isomeric): C/C=C/C1=NCCCC1
• InChI: InChI=1S/C8H13N/c1-2-5-8-6-3-4-7-9-8/h2,5H,3-4,6-7H2,1H3/b5-2+
• InChI Key: SOEACRLLVZHBKW-GORDUTHDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₃N
• Molecular Weight: 123.20 g/mol
• Exact Mass: 123.104799419 g/mol
• Topological Polar Surface Area (TPSA): 12.40 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 2.19
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9822	98.22%
Caco-2	+	0.9501	95.01%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Lysosomes	0.4320	43.20%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.9449	94.49%
OATP1B3 inhibitior	+	0.9506	95.06%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.9626	96.26%
P-glycoprotein inhibitior	-	0.9926	99.26%
P-glycoprotein substrate	-	0.9424	94.24%
CYP3A4 substrate	-	0.6569	65.69%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.8530	85.30%
CYP3A4 inhibition	-	0.9651	96.51%
CYP2C9 inhibition	-	0.9333	93.33%
CYP2C19 inhibition	-	0.8900	89.00%
CYP2D6 inhibition	-	0.7766	77.66%
CYP1A2 inhibition	-	0.5323	53.23%
CYP2C8 inhibition	-	0.9579	95.79%
CYP inhibitory promiscuity	-	0.9237	92.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6223	62.23%
Eye corrosion	+	0.9658	96.58%
Eye irritation	+	0.9740	97.40%
Skin irritation	+	0.7555	75.55%
Skin corrosion	+	0.9469	94.69%
Ames mutagenesis	-	0.7970	79.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5096	50.96%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5803	58.03%
skin sensitisation	-	0.5630	56.30%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6622	66.22%
Acute Oral Toxicity (c)	III	0.6906	69.06%
Estrogen receptor binding	-	0.9480	94.80%
Androgen receptor binding	-	0.8959	89.59%
Thyroid receptor binding	-	0.8421	84.21%
Glucocorticoid receptor binding	-	0.7454	74.54%
Aromatase binding	-	0.7952	79.52%
PPAR gamma	-	0.8660	86.60%
Honey bee toxicity	-	0.9358	93.58%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	-	0.6229	62.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	86.59%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.35%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.88%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.10%	93.99%

Plants that contains it

• Aglaia elaeagnoidea
• Aristolochia littoralis
• Astragalus gummifer
• Cardiospermum halicacabum
• Centaurea nigrescens
• Cirsium japonicum
• Coreopsis fasciculata
• Crepis foetida
• Crinum viviparum
• Cuphea carthagenensis
• Dioscoreophyllum cumminsii
• Dorstenia lindeniana
• Erigeron canadensis
• Euphorbia segetalis
• Garcinia celebica
• Ozoroa insignis
• Parastrephia lepidophylla
• Penstemon secundiflorus
• Phedimus kamtschaticus
• Phlogacanthus thyrsiformis
• Phytolacca acinosa
• Piper arboreum
• Pouzolzia occidentalis
• Punica granatum
• Ruta microcarpa
• Selinum carvifolium
• Sidastrum multiflorum
• Syncolostemon parviflorus
• Thuja plicata
• Triglochin maritima
• Urtica triangularis
• Zanthoxylum schreberi

Cross-Links

• PubChem: 15937508
• NPASS: NPC168636
• LOTUS: LTS0138408
• wikiData: Q105256886