6-Acetyl-4,4,7-trimethylbicyclo[4.1.0]heptan-2-one

Details

• Internal ID: 4a57526d-77d8-43a0-9456-42f03bff58b8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: 6-acetyl-4,4,7-trimethylbicyclo[4.1.0]heptan-2-one
• SMILES (Canonical): CC1C2C1(CC(CC2=O)(C)C)C(=O)C
• SMILES (Isomeric): CC1C2C1(CC(CC2=O)(C)C)C(=O)C
• InChI: InChI=1S/C12H18O2/c1-7-10-9(14)5-11(3,4)6-12(7,10)8(2)13/h7,10H,5-6H2,1-4H3
• InChI Key: IVKYPUBGDAPPGD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₂
• Molecular Weight: 194.27 g/mol
• Exact Mass: 194.130679813 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 2.22
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• IVKYPUBGDAPPGD-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.5275	52.75%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6504	65.04%
OATP2B1 inhibitior	-	0.8471	84.71%
OATP1B1 inhibitior	+	0.9107	91.07%
OATP1B3 inhibitior	+	0.9662	96.62%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9535	95.35%
P-glycoprotein inhibitior	-	0.9224	92.24%
P-glycoprotein substrate	-	0.9037	90.37%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.7813	78.13%
CYP2D6 substrate	-	0.7531	75.31%
CYP3A4 inhibition	-	0.8689	86.89%
CYP2C9 inhibition	-	0.8640	86.40%
CYP2C19 inhibition	-	0.8786	87.86%
CYP2D6 inhibition	-	0.9308	93.08%
CYP1A2 inhibition	-	0.8296	82.96%
CYP2C8 inhibition	-	0.9746	97.46%
CYP inhibitory promiscuity	-	0.9799	97.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6930	69.30%
Carcinogenicity (trinary)	Non-required	0.6361	63.61%
Eye corrosion	-	0.8620	86.20%
Eye irritation	+	0.7321	73.21%
Skin irritation	+	0.6270	62.70%
Skin corrosion	-	0.8852	88.52%
Ames mutagenesis	-	0.5428	54.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.7277	72.77%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.8453	84.53%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.5813	58.13%
Acute Oral Toxicity (c)	II	0.5643	56.43%
Estrogen receptor binding	-	0.8339	83.39%
Androgen receptor binding	+	0.6926	69.26%
Thyroid receptor binding	-	0.8162	81.62%
Glucocorticoid receptor binding	-	0.8811	88.11%
Aromatase binding	-	0.7276	72.76%
PPAR gamma	-	0.6906	69.06%
Honey bee toxicity	-	0.9354	93.54%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9124	91.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.77%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.60%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.18%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.76%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.85%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.71%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.08%	96.77%

Plants that contains it

• Taraxacum mongolicum

Cross-Links

• PubChem: 538983
• NPASS: NPC155773