(1beta,4beta,7S)-3beta,7-Diphenyl-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-6-one

Details

• Internal ID: afa093bc-57f2-413c-9c31-c54669fc470b
• Taxonomy: Organoheterocyclic compounds > Oxazinanes > Morpholines > Phenylmorpholines
• IUPAC Name: (1R,3S,4R,7S)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
• SMILES (Canonical): CN1C2C(C(C1=O)OC2C3=CC=CC=C3)C4=CC=CC=C4
• SMILES (Isomeric): CN1[C@@H]2[C@@H]([C@H](C1=O)O[C@H]2C3=CC=CC=C3)C4=CC=CC=C4
• InChI: InChI=1S/C18H17NO2/c1-19-15-14(12-8-4-2-5-9-12)17(18(19)20)21-16(15)13-10-6-3-7-11-13/h2-11,14-17H,1H3/t14-,15+,16-,17+/m0/s1
• InChI Key: QVGJMLNUOQHRAS-VVLHAWIVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₇NO₂
• Molecular Weight: 279.30 g/mol
• Exact Mass: 279.125928785 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.75
• 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	+	0.9808	98.08%
Caco-2	+	0.8817	88.17%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6518	65.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9070	90.70%
OATP1B3 inhibitior	+	0.9528	95.28%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9098	90.98%
BSEP inhibitior	-	0.6689	66.89%
P-glycoprotein inhibitior	-	0.7080	70.80%
P-glycoprotein substrate	-	0.9534	95.34%
CYP3A4 substrate	-	0.5964	59.64%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.8326	83.26%
CYP3A4 inhibition	-	0.9199	91.99%
CYP2C9 inhibition	-	0.8281	82.81%
CYP2C19 inhibition	+	0.5358	53.58%
CYP2D6 inhibition	-	0.8574	85.74%
CYP1A2 inhibition	+	0.5723	57.23%
CYP2C8 inhibition	-	0.9283	92.83%
CYP inhibitory promiscuity	-	0.7835	78.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4832	48.32%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.8934	89.34%
Skin irritation	-	0.7605	76.05%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	-	0.6237	62.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6799	67.99%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.8640	86.40%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7337	73.37%
Nephrotoxicity	+	0.7560	75.60%
Acute Oral Toxicity (c)	III	0.6711	67.11%
Estrogen receptor binding	+	0.7368	73.68%
Androgen receptor binding	-	0.4840	48.40%
Thyroid receptor binding	-	0.6892	68.92%
Glucocorticoid receptor binding	-	0.6903	69.03%
Aromatase binding	+	0.6406	64.06%
PPAR gamma	-	0.5655	56.55%
Honey bee toxicity	-	0.9070	90.70%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	-	0.7495	74.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.28%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.81%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.77%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.10%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.76%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	85.30%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	84.16%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.35%	99.23%

Plants that contains it

• Clausena lansium

Cross-Links

• PubChem: 11185072
• NPASS: NPC67963