9-Methyl-9-azabicyclo[3.3.1]nonan-3-one

Details

• Internal ID: 981cb5f1-5ee7-4f17-8b90-1836e7b1648f
• Taxonomy: Organoheterocyclic compounds > Piperidines > Piperidinones
• IUPAC Name: 9-methyl-9-azabicyclo[3.3.1]nonan-3-one
• SMILES (Canonical): CN1C2CCCC1CC(=O)C2
• SMILES (Isomeric): CN1C2CCCC1CC(=O)C2
• InChI: InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3
• InChI Key: RHWSKVCZXBAWLZ-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₅NO
• Molecular Weight: 153.22 g/mol
• Exact Mass: 153.115364102 g/mol
• Topological Polar Surface Area (TPSA): 20.30 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.20
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 552-70-5
• Pseudopelletierine
• Pseudopunicine
• Pseudopelletierin
• psi-Pelletierine
• Pseudopelletrierin
• Granatan-3-one
• 9-Methyl-3-granatanone
• Granatonine
• .psi.-Pelletierine
• 3-Granataninone, 9-methyl-
• 9-methyl-9-aza-bicyclo[3.3.1]nonan-3-one
• 9-Azabicyclo[3.3.1]nonan-3-one, 9-methyl-
• NSC 116056
• EINECS 209-021-1
• 9-Methyl-9-azabicyclo(3.3.1)nonan-3-one
• N-Methylgranatonine
• Pseudopelletierin Hydrochloride
• UNII-USN3FV3Z9X
• 9-AZABICYCLO(3.3.1)NONAN-3-ONE, 9-METHYL-
• Y-Pelletierine
• MFCD00078161
• NSC-116056
• Prestwick0_000625
• Prestwick1_000625
• Prestwick2_000625
• Prestwick3_000625
• 9-Methyl-3-Granataninone
• NCIOpen2_000165
• BSPBio_000590
• SCHEMBL551145
• SPBio_002809
• BPBio1_000650
• CHEMBL2219893
• RHWSKVCZXBAWLZ-UHFFFAOYSA-
• DTXSID20870606
• NSC116056
• AKOS009156577
• AC-2446
• CS-W018069
• SB10982
• NCGC00163612-01
• NCGC00163612-02
• CS-11004
• LS-22479
• SY001223
• AB00514652
• FT-0674142
• P2648
• N-methyl-3-keto-9-azabicyclo[3.3.1]nonane
• 9-Methyl-9-azabicyclo[3.3.1]nonan-3-one #
• A18897
• 9-Methyl-9-azabicyclo[3.3.1]nonan-3-one, 9CI
• Q408775
• SR-05000002308
• SR-05000002308-2
• BRD-A19053259-003-03-3
• F8883-1415
• InChI=1/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9909	99.09%
Caco-2	+	0.7213	72.13%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.4833	48.33%
OATP2B1 inhibitior	-	0.8468	84.68%
OATP1B1 inhibitior	+	0.9682	96.82%
OATP1B3 inhibitior	+	0.9584	95.84%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.7750	77.50%
BSEP inhibitior	-	0.9252	92.52%
P-glycoprotein inhibitior	-	0.9814	98.14%
P-glycoprotein substrate	-	0.9448	94.48%
CYP3A4 substrate	-	0.6241	62.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4791	47.91%
CYP3A4 inhibition	-	0.9550	95.50%
CYP2C9 inhibition	-	0.9099	90.99%
CYP2C19 inhibition	-	0.9026	90.26%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.9045	90.45%
CYP2C8 inhibition	-	0.9983	99.83%
CYP inhibitory promiscuity	-	0.9123	91.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6380	63.80%
Eye corrosion	-	0.9274	92.74%
Eye irritation	+	0.9242	92.42%
Skin irritation	-	0.6073	60.73%
Skin corrosion	-	0.6669	66.69%
Ames mutagenesis	-	0.6954	69.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6357	63.57%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.7970	79.70%
skin sensitisation	-	0.8495	84.95%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.5518	55.18%
Acute Oral Toxicity (c)	III	0.7783	77.83%
Estrogen receptor binding	-	0.9332	93.32%
Androgen receptor binding	-	0.8688	86.88%
Thyroid receptor binding	-	0.8912	89.12%
Glucocorticoid receptor binding	-	0.8184	81.84%
Aromatase binding	-	0.8159	81.59%
PPAR gamma	-	0.8253	82.53%
Honey bee toxicity	-	0.9393	93.93%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	-	0.8948	89.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.90%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.88%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.49%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.18%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.09%	97.09%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	83.91%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.91%	82.69%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.75%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.01%	95.89%

Plants that contains it

• Punica granatum

Cross-Links

• PubChem: 11096
• NPASS: NPC128626
• LOTUS: LTS0266306
• wikiData: Q408775