(1S,4S,5S)-1-methyl-4-propan-2-ylbicyclo[3.1.0]hexan-2-one

Details

• Internal ID: f3637930-589d-4a70-8d7d-ab3258310dea
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: (1S,4S,5S)-1-methyl-4-propan-2-ylbicyclo[3.1.0]hexan-2-one
• InChI: InChI=1S/C10H16O/c1-6(2)7-4-9(11)10(3)5-8(7)10/h6-8H,4-5H2,1-3H3/t7-,8-,10-/m0/s1
• InChI Key: NZDAOKCUPPNUTK-NRPADANISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O
• Molecular Weight: 152.23 g/mol
• Exact Mass: 152.120115130 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.26
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.4921	49.21%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5442	54.42%
OATP2B1 inhibitior	-	0.8444	84.44%
OATP1B1 inhibitior	+	0.9533	95.33%
OATP1B3 inhibitior	+	0.9634	96.34%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9207	92.07%
P-glycoprotein inhibitior	-	0.9625	96.25%
P-glycoprotein substrate	-	0.9389	93.89%
CYP3A4 substrate	-	0.5775	57.75%
CYP2C9 substrate	-	0.7813	78.13%
CYP2D6 substrate	-	0.7531	75.31%
CYP3A4 inhibition	-	0.8821	88.21%
CYP2C9 inhibition	-	0.8641	86.41%
CYP2C19 inhibition	-	0.8391	83.91%
CYP2D6 inhibition	-	0.9588	95.88%
CYP1A2 inhibition	-	0.8376	83.76%
CYP2C8 inhibition	-	0.9855	98.55%
CYP inhibitory promiscuity	-	0.9655	96.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7717	77.17%
Carcinogenicity (trinary)	Non-required	0.6016	60.16%
Eye corrosion	-	0.8423	84.23%
Eye irritation	+	0.9232	92.32%
Skin irritation	+	0.7618	76.18%
Skin corrosion	-	0.9370	93.70%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7547	75.47%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6642	66.42%
skin sensitisation	+	0.8878	88.78%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.6948	69.48%
Acute Oral Toxicity (c)	II	0.6537	65.37%
Estrogen receptor binding	-	0.8870	88.70%
Androgen receptor binding	-	0.7153	71.53%
Thyroid receptor binding	-	0.8699	86.99%
Glucocorticoid receptor binding	-	0.8641	86.41%
Aromatase binding	-	0.8690	86.90%
PPAR gamma	-	0.8159	81.59%
Honey bee toxicity	-	0.8624	86.24%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9591	95.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.67%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.93%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.85%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.12%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.92%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.78%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	85.31%	94.75%
CHEMBL2996	Q05655	Protein kinase C delta	83.44%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.94%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.80%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.70%	90.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.86%	82.69%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.16%	85.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.89%	100.00%

Plants that contains it

• Rhododendron groenlandicum

Cross-Links

• PubChem: 130914701
• LOTUS: LTS0221349
• wikiData: Q105187839