3-Propylpyridine

Details

• Internal ID: 15bd9bd2-73c4-433d-98a8-d26721451ff6
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives
• IUPAC Name: 3-propylpyridine
• SMILES (Canonical): CCCC1=CN=CC=C1
• SMILES (Isomeric): CCCC1=CN=CC=C1
• InChI: InChI=1S/C8H11N/c1-2-4-8-5-3-6-9-7-8/h3,5-7H,2,4H2,1H3
• InChI Key: MLAXEZHEGARMPE-UHFFFAOYSA-N
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₁N
• Molecular Weight: 121.18 g/mol
• Exact Mass: 121.089149355 g/mol
• Topological Polar Surface Area (TPSA): 12.90 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 4673-31-8
• Pyridine, 3-propyl-
• 1-(3-Pyridyl)propane
• 3-(n-Propyl)pyridine
• DL457JM1P9
• UNII-DL457JM1P9
• 3-propyl pyridin
• 3-propyl pyridine
• 3-propyl-pyridine
• EINECS 225-122-3
• Pyridine, 5-propyl
• SCHEMBL173147
• DTXSID2063551
• MFCD00152166
• AKOS006273318
• AS-50140
• SY111674
• CS-0359933
• O11051
• Q27276460

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	+	0.9474	94.74%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.4920	49.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9477	94.77%
OATP1B3 inhibitior	+	0.9568	95.68%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8596	85.96%
P-glycoprotein inhibitior	-	0.9950	99.50%
P-glycoprotein substrate	-	0.8315	83.15%
CYP3A4 substrate	-	0.7545	75.45%
CYP2C9 substrate	-	0.6057	60.57%
CYP2D6 substrate	-	0.7086	70.86%
CYP3A4 inhibition	-	0.8266	82.66%
CYP2C9 inhibition	-	0.7218	72.18%
CYP2C19 inhibition	-	0.6977	69.77%
CYP2D6 inhibition	-	0.7150	71.50%
CYP1A2 inhibition	+	0.6975	69.75%
CYP2C8 inhibition	+	0.5491	54.91%
CYP inhibitory promiscuity	-	0.6177	61.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Warning	0.5145	51.45%
Eye corrosion	+	0.8052	80.52%
Eye irritation	+	0.9444	94.44%
Skin irritation	+	0.8565	85.65%
Skin corrosion	-	0.7420	74.20%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5095	50.95%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.8017	80.17%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	-	0.8701	87.01%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.6998	69.98%
Acute Oral Toxicity (c)	III	0.6207	62.07%
Estrogen receptor binding	-	0.9411	94.11%
Androgen receptor binding	-	0.9534	95.34%
Thyroid receptor binding	-	0.8649	86.49%
Glucocorticoid receptor binding	-	0.8255	82.55%
Aromatase binding	-	0.8845	88.45%
PPAR gamma	-	0.9058	90.58%
Honey bee toxicity	-	0.9669	96.69%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	-	0.7247	72.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL255	P29275	Adenosine A2b receptor	95.82%	98.59%
CHEMBL2581	P07339	Cathepsin D	95.02%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.38%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.13%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	89.04%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	88.19%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.78%	94.45%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.55%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	85.31%	94.73%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.20%	85.30%
CHEMBL4447	Q9Y337	Kallikrein 5	80.11%	87.50%

Plants that contains it

• Mentha arvensis

Cross-Links

• PubChem: 78405
• LOTUS: LTS0209387
• wikiData: Q27276460