6-(2-chloroethyl)-4-hydroxy-2,2,5,7-tetramethyl-3H-inden-1-one

Details

• Internal ID: f8b76d9e-9523-4562-a70a-312bb505cc98
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: 6-(2-chloroethyl)-4-hydroxy-2,2,5,7-tetramethyl-3H-inden-1-one
• SMILES (Canonical): CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O)C)CCCl
• SMILES (Isomeric): CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O)C)CCCl
• InChI: InChI=1S/C15H19ClO2/c1-8-10(5-6-16)9(2)13(17)11-7-15(3,4)14(18)12(8)11/h17H,5-7H2,1-4H3
• InChI Key: CTLHVAJHBQEARJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₉ClO₂
• Molecular Weight: 266.76 g/mol
• Exact Mass: 266.1073575 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.56
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• SCHEMBL16489159
• 76947-56-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9318	93.18%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8249	82.49%
OATP2B1 inhibitior	-	0.8512	85.12%
OATP1B1 inhibitior	+	0.7588	75.88%
OATP1B3 inhibitior	+	0.9116	91.16%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7814	78.14%
BSEP inhibitior	-	0.7555	75.55%
P-glycoprotein inhibitior	-	0.8993	89.93%
P-glycoprotein substrate	-	0.8889	88.89%
CYP3A4 substrate	+	0.5844	58.44%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.7795	77.95%
CYP3A4 inhibition	-	0.6740	67.40%
CYP2C9 inhibition	-	0.6413	64.13%
CYP2C19 inhibition	-	0.7563	75.63%
CYP2D6 inhibition	-	0.8760	87.60%
CYP1A2 inhibition	+	0.8580	85.80%
CYP2C8 inhibition	-	0.7381	73.81%
CYP inhibitory promiscuity	-	0.7258	72.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6944	69.44%
Carcinogenicity (trinary)	Non-required	0.6068	60.68%
Eye corrosion	-	0.9465	94.65%
Eye irritation	+	0.9176	91.76%
Skin irritation	-	0.5613	56.13%
Skin corrosion	-	0.7157	71.57%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7142	71.42%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	+	0.4775	47.75%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5440	54.40%
Acute Oral Toxicity (c)	III	0.6876	68.76%
Estrogen receptor binding	-	0.5298	52.98%
Androgen receptor binding	+	0.5222	52.22%
Thyroid receptor binding	-	0.5908	59.08%
Glucocorticoid receptor binding	+	0.5509	55.09%
Aromatase binding	-	0.7593	75.93%
PPAR gamma	-	0.5496	54.96%
Honey bee toxicity	-	0.9093	90.93%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9872	98.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.23%	91.11%
CHEMBL240	Q12809	HERG	94.55%	89.76%
CHEMBL2581	P07339	Cathepsin D	92.88%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	90.21%	94.75%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.06%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.58%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.78%	95.56%
CHEMBL1871	P10275	Androgen Receptor	84.97%	96.43%
CHEMBL4208	P20618	Proteasome component C5	83.19%	90.00%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	83.18%	80.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.59%	85.11%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	82.58%	95.34%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.78%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.49%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.41%	96.09%

Plants that contains it

• Commelina communis

Cross-Links

• PubChem: 46848401
• NPASS: NPC108393