2-Pentanone, 4-cyclohexylidene-3,3-diethyl-

Details

• Internal ID: 9de9caf4-ca90-40c0-a998-7ddddcbf3662
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: 4-cyclohexylidene-3,3-diethylpentan-2-one
• SMILES (Canonical): CCC(CC)(C(=C1CCCCC1)C)C(=O)C
• SMILES (Isomeric): CCC(CC)(C(=C1CCCCC1)C)C(=O)C
• InChI: InChI=1S/C15H26O/c1-5-15(6-2,13(4)16)12(3)14-10-8-7-9-11-14/h5-11H2,1-4H3
• InChI Key: PPJNNRNUEHDYSI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O
• Molecular Weight: 222.37 g/mol
• Exact Mass: 222.198365449 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.66
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 2-Pentanone, 4-cyclohexylidene-3,3-diethyl-
• 4-Cyclohexylidene-3,3-diethyl-2-pentanone #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.9254	92.54%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4150	41.50%
OATP2B1 inhibitior	-	0.8458	84.58%
OATP1B1 inhibitior	+	0.9459	94.59%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8066	80.66%
P-glycoprotein inhibitior	-	0.9195	91.95%
P-glycoprotein substrate	-	0.9320	93.20%
CYP3A4 substrate	-	0.6469	64.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7993	79.93%
CYP3A4 inhibition	-	0.9226	92.26%
CYP2C9 inhibition	-	0.8123	81.23%
CYP2C19 inhibition	-	0.8338	83.38%
CYP2D6 inhibition	-	0.9261	92.61%
CYP1A2 inhibition	-	0.6162	61.62%
CYP2C8 inhibition	-	0.9416	94.16%
CYP inhibitory promiscuity	+	0.5293	52.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.5604	56.04%
Eye corrosion	-	0.7056	70.56%
Eye irritation	+	0.9681	96.81%
Skin irritation	+	0.6755	67.55%
Skin corrosion	-	0.9939	99.39%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6481	64.81%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.6731	67.31%
skin sensitisation	+	0.9329	93.29%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.8822	88.22%
Nephrotoxicity	-	0.7545	75.45%
Acute Oral Toxicity (c)	IV	0.5426	54.26%
Estrogen receptor binding	-	0.8559	85.59%
Androgen receptor binding	-	0.6256	62.56%
Thyroid receptor binding	-	0.7154	71.54%
Glucocorticoid receptor binding	-	0.8173	81.73%
Aromatase binding	-	0.7767	77.67%
PPAR gamma	-	0.8101	81.01%
Honey bee toxicity	-	0.9803	98.03%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9715	97.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.55%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.88%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.76%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.42%	100.00%

Plants that contains it

• Rhodiola crenulata

Cross-Links

• PubChem: 606202
• NPASS: NPC129946