1,5,12,12-Tetramethyl-6-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

Details

• Internal ID: 4b5bf5b0-7419-41cd-9e65-858fb105c6fd
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Methylpyridines
• IUPAC Name: 1,5,12,12-tetramethyl-6-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
• SMILES (Canonical): CC1=NC2=C(C=C1)C3(CCC(C2)C3(C)C)C
• SMILES (Isomeric): CC1=NC2=C(C=C1)C3(CCC(C2)C3(C)C)C
• InChI: InChI=1S/C15H21N/c1-10-5-6-12-13(16-10)9-11-7-8-15(12,4)14(11,2)3/h5-6,11H,7-9H2,1-4H3
• InChI Key: BGCPDKKBYLHBFS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁N
• Molecular Weight: 215.33 g/mol
• Exact Mass: 215.167399674 g/mol
• Topological Polar Surface Area (TPSA): 12.90 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.64
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.8826	88.26%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Lysosomes	0.5030	50.30%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.9222	92.22%
OATP1B3 inhibitior	+	0.9520	95.20%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.5215	52.15%
P-glycoprotein inhibitior	-	0.9790	97.90%
P-glycoprotein substrate	-	0.7319	73.19%
CYP3A4 substrate	+	0.5529	55.29%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.7021	70.21%
CYP3A4 inhibition	-	0.7153	71.53%
CYP2C9 inhibition	-	0.7425	74.25%
CYP2C19 inhibition	-	0.5296	52.96%
CYP2D6 inhibition	-	0.7983	79.83%
CYP1A2 inhibition	-	0.6106	61.06%
CYP2C8 inhibition	-	0.6122	61.22%
CYP inhibitory promiscuity	-	0.6353	63.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6801	68.01%
Eye corrosion	-	0.9768	97.68%
Eye irritation	-	0.7014	70.14%
Skin irritation	-	0.5560	55.60%
Skin corrosion	-	0.8676	86.76%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4879	48.79%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5552	55.52%
skin sensitisation	+	0.5241	52.41%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6235	62.35%
Acute Oral Toxicity (c)	III	0.5839	58.39%
Estrogen receptor binding	-	0.8587	85.87%
Androgen receptor binding	-	0.6180	61.80%
Thyroid receptor binding	+	0.5640	56.40%
Glucocorticoid receptor binding	-	0.7676	76.76%
Aromatase binding	-	0.8229	82.29%
PPAR gamma	-	0.6275	62.75%
Honey bee toxicity	-	0.9291	92.91%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9741	97.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	91.66%	91.49%
CHEMBL2039	P27338	Monoamine oxidase B	89.16%	92.51%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.12%	85.30%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	86.84%	98.99%
CHEMBL1937	Q92769	Histone deacetylase 2	86.62%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.11%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.52%	97.09%
CHEMBL3524	P56524	Histone deacetylase 4	82.84%	92.97%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.74%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.22%	86.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.19%	100.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.05%	96.25%

Plants that contains it

• Pogostemon cablin

Cross-Links

• PubChem: 5320426
• NPASS: NPC267500