4-Propylpyridine

Details

• Internal ID: aa752b64-2231-4726-a7e7-f0da39e7c214
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives
• IUPAC Name: 4-propylpyridine
• SMILES (Canonical): CCCC1=CC=NC=C1
• SMILES (Isomeric): CCCC1=CC=NC=C1
• InChI: InChI=1S/C8H11N/c1-2-3-8-4-6-9-7-5-8/h4-7H,2-3H2,1H3
• InChI Key: JAWZAONCXMJLFT-UHFFFAOYSA-N
• Popularity: 19 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: 2.10
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 4-n-Propylpyridine
• 1122-81-2
• Pyridine, 4-propyl-
• 4-n-Propylpylpyridine
• 1-(4-pyridyl)propane
• 4-propyl-pyridine
• 0RAV2AQL8R
• NSC-967
• MFCD00014639
• 4-n-propyl-pyridine
• NSC967
• 4-propanylpyridine
• NSC 967
• EINECS 214-360-3
• UNII-0RAV2AQL8R
• SCHEMBL40732
• DTXSID0061531
• JAWZAONCXMJLFT-UHFFFAOYSA-
• AMY5939
• AKOS000121206
• PS-3673
• AC-18478
• CS-0069560
• FT-0619443
• P0669
• EN300-21192
• D86491
• A802538
• J-002742
• J-515974
• Q63408993
• InChI=1/C8H11N/c1-2-3-8-4-6-9-7-5-8/h4-7H,2-3H2,1H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	+	0.9754	97.54%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.8857	88.57%
Subcellular localzation	Mitochondria	0.4920	49.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9418	94.18%
OATP1B3 inhibitior	+	0.9568	95.68%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9094	90.94%
P-glycoprotein inhibitior	-	0.9923	99.23%
P-glycoprotein substrate	-	0.8597	85.97%
CYP3A4 substrate	-	0.7907	79.07%
CYP2C9 substrate	-	0.8253	82.53%
CYP2D6 substrate	-	0.7985	79.85%
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	+	0.5706	57.06%
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	+	0.9847	98.47%
Skin irritation	+	0.8565	85.65%
Skin corrosion	-	0.7420	74.20%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6702	67.02%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.6679	66.79%
skin sensitisation	+	0.8017	80.17%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	-	0.8701	87.01%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.8412	84.12%
Acute Oral Toxicity (c)	III	0.6207	62.07%
Estrogen receptor binding	-	0.9086	90.86%
Androgen receptor binding	-	0.8488	84.88%
Thyroid receptor binding	-	0.8220	82.20%
Glucocorticoid receptor binding	-	0.8822	88.22%
Aromatase binding	-	0.8891	88.91%
PPAR gamma	-	0.9078	90.78%
Honey bee toxicity	-	0.9782	97.82%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
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	96.10%	98.59%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.79%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.57%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.38%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.24%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	84.54%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	82.72%	90.17%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.58%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	81.67%	94.73%

Plants that contains it

• Mentha arvensis

Cross-Links

• PubChem: 70738
• LOTUS: LTS0110752
• wikiData: Q63408993