16-Azabicyclo[10.3.1]hexadeca-1(16),12,14-triene

Details

• Internal ID: 0b20d504-d563-4b85-b49a-a8611ad5536c
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives
• IUPAC Name: 16-azabicyclo[10.3.1]hexadeca-1(16),12,14-triene
• SMILES (Canonical): C1CCCCCC2=CC=CC(=N2)CCCC1
• SMILES (Isomeric): C1CCCCCC2=CC=CC(=N2)CCCC1
• InChI: InChI=1S/C15H23N/c1-2-4-6-8-11-15-13-9-12-14(16-15)10-7-5-3-1/h9,12-13H,1-8,10-11H2
• InChI Key: YZPIVPVXEUAVNR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₃N
• Molecular Weight: 217.35 g/mol
• Exact Mass: 217.183049738 g/mol
• Topological Polar Surface Area (TPSA): 12.90 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.30
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 16-azabicyclo[10.3.1]hexadeca-1(16),12,14-triene
• 4432-68-2
• DTXSID70415703

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.8956	89.56%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.8429	84.29%
Subcellular localzation	Lysosomes	0.5287	52.87%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.9832	98.32%
OATP1B3 inhibitior	+	0.9641	96.41%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.7541	75.41%
P-glycoprotein inhibitior	-	0.9520	95.20%
P-glycoprotein substrate	-	0.9823	98.23%
CYP3A4 substrate	-	0.7866	78.66%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.7095	70.95%
CYP3A4 inhibition	-	0.9464	94.64%
CYP2C9 inhibition	-	0.8596	85.96%
CYP2C19 inhibition	-	0.6830	68.30%
CYP2D6 inhibition	-	0.8511	85.11%
CYP1A2 inhibition	+	0.7323	73.23%
CYP2C8 inhibition	-	0.9253	92.53%
CYP inhibitory promiscuity	-	0.8043	80.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.7024	70.24%
Eye corrosion	+	0.7117	71.17%
Eye irritation	+	0.9630	96.30%
Skin irritation	+	0.8691	86.91%
Skin corrosion	+	0.5843	58.43%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7765	77.65%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.5956	59.56%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.6034	60.34%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.6683	66.83%
Acute Oral Toxicity (c)	III	0.4971	49.71%
Estrogen receptor binding	-	0.6338	63.38%
Androgen receptor binding	-	0.8701	87.01%
Thyroid receptor binding	-	0.6412	64.12%
Glucocorticoid receptor binding	-	0.7603	76.03%
Aromatase binding	-	0.8236	82.36%
PPAR gamma	-	0.5392	53.92%
Honey bee toxicity	-	0.9846	98.46%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	-	0.7062	70.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	86.53%	92.51%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.26%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.71%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.67%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.07%	95.50%
CHEMBL2535	P11166	Glucose transporter	80.67%	98.75%

Plants that contains it

• Prunus armeniaca

Cross-Links

• PubChem: 5316410
• NPASS: NPC294289