(+)-Pinidine

Details

• Internal ID: c0a88127-6d00-4fd7-9540-08fd37f4a85f
• Taxonomy: Organoheterocyclic compounds > Piperidines
• IUPAC Name: (2S,6S)-2-methyl-6-[(E)-prop-1-enyl]piperidine
• SMILES (Canonical): CC=CC1CCCC(N1)C
• SMILES (Isomeric): C/C=C/[C@@H]1CCC[C@@H](N1)C
• InChI: InChI=1S/C9H17N/c1-3-5-9-7-4-6-8(2)10-9/h3,5,8-10H,4,6-7H2,1-2H3/b5-3+/t8-,9+/m0/s1
• InChI Key: CXQRNYIKPJXYLU-AFRAPRFESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₇N
• Molecular Weight: 139.24 g/mol
• Exact Mass: 139.136099547 g/mol
• Topological Polar Surface Area (TPSA): 12.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.09
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• AKOS006351326
• 6alpha-Methyl-2alpha-(1-propenyl)piperidine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.8114	81.14%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.8234	82.34%
OATP2B1 inhibitior	-	0.8444	84.44%
OATP1B1 inhibitior	+	0.9328	93.28%
OATP1B3 inhibitior	+	0.9380	93.80%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.9370	93.70%
P-glycoprotein inhibitior	-	0.9877	98.77%
P-glycoprotein substrate	-	0.8934	89.34%
CYP3A4 substrate	-	0.6299	62.99%
CYP2C9 substrate	+	0.5718	57.18%
CYP2D6 substrate	+	0.4502	45.02%
CYP3A4 inhibition	-	0.9772	97.72%
CYP2C9 inhibition	-	0.9396	93.96%
CYP2C19 inhibition	-	0.9142	91.42%
CYP2D6 inhibition	-	0.9032	90.32%
CYP1A2 inhibition	-	0.8470	84.70%
CYP2C8 inhibition	-	0.9654	96.54%
CYP inhibitory promiscuity	-	0.9550	95.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.7195	71.95%
Eye corrosion	+	0.9493	94.93%
Eye irritation	-	0.5340	53.40%
Skin irritation	+	0.6989	69.89%
Skin corrosion	+	0.8804	88.04%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6319	63.19%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.6400	64.00%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6056	60.56%
Acute Oral Toxicity (c)	III	0.5795	57.95%
Estrogen receptor binding	-	0.9315	93.15%
Androgen receptor binding	-	0.9030	90.30%
Thyroid receptor binding	-	0.7219	72.19%
Glucocorticoid receptor binding	-	0.8017	80.17%
Aromatase binding	-	0.8522	85.22%
PPAR gamma	-	0.7925	79.25%
Honey bee toxicity	-	0.8052	80.52%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7300	73.00%
Fish aquatic toxicity	+	0.6592	65.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	90.12%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.90%	97.25%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	85.35%	90.71%
CHEMBL5203	P33316	dUTP pyrophosphatase	85.14%	99.18%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.34%	95.58%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.78%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.78%	96.09%

Plants that contains it

• Pinus koraiensis

Cross-Links

• PubChem: 11094706
• NPASS: NPC105708