Coniine

Details

• Internal ID: 7bb9178b-6fa5-49e8-87e4-336401f8ca00
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: 2-propylpiperidine
• SMILES (Canonical): CCCC1CCCCN1
• SMILES (Isomeric): CCCC1CCCCN1
• InChI: InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3
• InChI Key: NDNUANOUGZGEPO-UHFFFAOYSA-N
• Popularity: 94 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₇N
• Molecular Weight: 127.23 g/mol
• Exact Mass: 127.136099547 g/mol
• Topological Polar Surface Area (TPSA): 12.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.93
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 3238-60-6
• 2-N-propylpiperidine
• CONIINE
• dl-Coniine
• Coniin
• (+/-)-Coniine
• Cicutin
• 2-Propyl-piperidine
• d-Conicine
• Cicutine
• MFCD00056022
• Koniin
• (R)-2-Propylpiperidine
• DTXSID3046821
• 04R53ZF48T
• (S)-Coniine
• 10388-95-1
• NCGC00181040-01
• DTXCID1026821
• Piperidine, 2-propyl-, (S)-
• CONIINUM
• CAS-3238-60-6
• (+-)-Coniine
• (1)-2-Propylpiperidine
• Conicin
• Piperidine, 2-propyl-, (2S)-
• Conine
• UNII-04R53ZF48T
• alpha-Conine
• EINECS 221-801-3
• CONIINE, DL-
• SCHEMBL96923
• MLS004712093
• CHEMBL21867
• CONIINE, (+/-)-
• Piperidine, 2-propyl-, (+-)-
• BCP24768
• BCP30484
• Tox21_112688
• ( inverted exclamation markA)-Coniine
• (+/-)-Coniine, >=98%, liquid
• AKOS001476535
• Tox21_112688_1
• HY-121229A
• SB42981
• NCGC00181040-02
• MS-20416
• SMR001562138
• PIPERIDINE, 2-PROPYL-, (+/-)-
• CS-0128773
• FT-0600637
• FT-0694555
• A25688
• EN300-124811
• F16896
• Q27247670
• F8881-6048
• 2-N-PropylpiperidinE;DL-Coniine;(2R)-2-Propylpiperidine
• Cicutin; Cicutine; Conicine;(S)-2-Propylpiperidine;(S)-beta-Propylpiperidine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	+	0.9016	90.16%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Lysosomes	0.8608	86.08%
OATP2B1 inhibitior	-	0.8337	83.37%
OATP1B1 inhibitior	+	0.9619	96.19%
OATP1B3 inhibitior	+	0.9449	94.49%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.9545	95.45%
P-glycoprotein inhibitior	-	0.9855	98.55%
P-glycoprotein substrate	-	0.7945	79.45%
CYP3A4 substrate	-	0.6987	69.87%
CYP2C9 substrate	-	0.8070	80.70%
CYP2D6 substrate	+	0.5435	54.35%
CYP3A4 inhibition	-	0.9406	94.06%
CYP2C9 inhibition	-	0.9288	92.88%
CYP2C19 inhibition	-	0.9306	93.06%
CYP2D6 inhibition	+	0.5064	50.64%
CYP1A2 inhibition	+	0.6108	61.08%
CYP2C8 inhibition	-	0.9463	94.63%
CYP inhibitory promiscuity	-	0.9222	92.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.7292	72.92%
Eye corrosion	+	0.9501	95.01%
Eye irritation	+	0.9886	98.86%
Skin irritation	+	0.6699	66.99%
Skin corrosion	+	0.9074	90.74%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5815	58.15%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.7106	71.06%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5752	57.52%
Acute Oral Toxicity (c)	III	0.8150	81.50%
Estrogen receptor binding	-	0.9108	91.08%
Androgen receptor binding	-	0.8269	82.69%
Thyroid receptor binding	-	0.8382	83.82%
Glucocorticoid receptor binding	-	0.9213	92.13%
Aromatase binding	-	0.8295	82.95%
PPAR gamma	-	0.8904	89.04%
Honey bee toxicity	-	0.9812	98.12%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.5865	58.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.81%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.82%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.78%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.75%	96.09%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	89.63%	90.71%
CHEMBL226	P30542	Adenosine A1 receptor	88.85%	95.93%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	85.35%	98.99%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.22%	99.18%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.10%	95.50%
CHEMBL228	P31645	Serotonin transporter	82.57%	95.51%
CHEMBL221	P23219	Cyclooxygenase-1	82.24%	90.17%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.79%	92.88%
CHEMBL237	P41145	Kappa opioid receptor	81.73%	98.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.62%	94.45%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.14%	93.04%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.67%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.52%	95.89%

Plants that contains it

• Aloe viguieri
• Aloidendron sabaeum
• Conium chaerophylloides
• Conium maculatum

Cross-Links

• PubChem: 9985
• LOTUS: LTS0001857
• wikiData: Q27247670