[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-phenylmethanone

Details

• Internal ID: e0486234-27fd-4cb9-a496-f969cfbf5383
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-phenylmethanone
• SMILES (Canonical): CN1C2CCC(C1CC2)C(=O)C3=CC=CC=C3
• SMILES (Isomeric): CN1[C@@H]2CC[C@H]1C(CC2)C(=O)C3=CC=CC=C3
• InChI: InChI=1S/C15H19NO/c1-16-12-7-9-13(14(16)10-8-12)15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13?,14-/m0/s1
• InChI Key: FKBXXVPBVMWIDS-HPNRGHHYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₉NO
• Molecular Weight: 229.32 g/mol
• Exact Mass: 229.146664230 g/mol
• Topological Polar Surface Area (TPSA): 20.30 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.74
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9887	98.87%
Caco-2	+	0.9478	94.78%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.4436	44.36%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9665	96.65%
OATP1B3 inhibitior	+	0.9544	95.44%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.8000	80.00%
BSEP inhibitior	-	0.8485	84.85%
P-glycoprotein inhibitior	-	0.9758	97.58%
P-glycoprotein substrate	-	0.6638	66.38%
CYP3A4 substrate	-	0.5752	57.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.5675	56.75%
CYP3A4 inhibition	-	0.9602	96.02%
CYP2C9 inhibition	-	0.8908	89.08%
CYP2C19 inhibition	-	0.7240	72.40%
CYP2D6 inhibition	+	0.5363	53.63%
CYP1A2 inhibition	-	0.7432	74.32%
CYP2C8 inhibition	-	0.9462	94.62%
CYP inhibitory promiscuity	-	0.8391	83.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6215	62.15%
Eye corrosion	-	0.9509	95.09%
Eye irritation	-	0.9579	95.79%
Skin irritation	-	0.6483	64.83%
Skin corrosion	-	0.8338	83.38%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3961	39.61%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.7302	73.02%
skin sensitisation	-	0.8796	87.96%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.6620	66.20%
Acute Oral Toxicity (c)	III	0.5214	52.14%
Estrogen receptor binding	-	0.6687	66.87%
Androgen receptor binding	-	0.6478	64.78%
Thyroid receptor binding	-	0.8448	84.48%
Glucocorticoid receptor binding	-	0.8476	84.76%
Aromatase binding	-	0.7063	70.63%
PPAR gamma	-	0.8390	83.90%
Honey bee toxicity	-	0.9778	97.78%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.4501	45.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.52%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.11%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.09%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.09%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.58%	99.23%
CHEMBL4208	P20618	Proteasome component C5	81.80%	90.00%
CHEMBL2535	P11166	Glucose transporter	81.55%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.28%	86.33%
CHEMBL4072	P07858	Cathepsin B	81.09%	93.67%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.86%	94.23%

Plants that contains it

• Darlingia ferruginea

Cross-Links

• PubChem: 134715032
• LOTUS: LTS0266996
• wikiData: Q104996494