[7-(Acetyloxymethyl)-6-(2-chloroethyl)-2,2-dimethyl-1,3-dihydroinden-5-yl]methyl acetate

Details

• Internal ID: ded24da3-91eb-464e-b65e-a06dc1cec276
• Taxonomy: Benzenoids > Indanes
• IUPAC Name: [7-(acetyloxymethyl)-6-(2-chloroethyl)-2,2-dimethyl-1,3-dihydroinden-5-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1=C(C(=C2CC(CC2=C1)(C)C)COC(=O)C)CCCl
• SMILES (Isomeric): CC(=O)OCC1=C(C(=C2CC(CC2=C1)(C)C)COC(=O)C)CCCl
• InChI: InChI=1S/C19H25ClO4/c1-12(21)23-10-15-7-14-8-19(3,4)9-17(14)18(11-24-13(2)22)16(15)5-6-20/h7H,5-6,8-11H2,1-4H3
• InChI Key: UARLGPBHIFHQRS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₅ClO₄
• Molecular Weight: 352.80 g/mol
• Exact Mass: 352.1441370 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.72
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.8435	84.35%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7943	79.43%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.9106	91.06%
OATP1B3 inhibitior	+	0.9305	93.05%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.4823	48.23%
P-glycoprotein inhibitior	-	0.6696	66.96%
P-glycoprotein substrate	-	0.8378	83.78%
CYP3A4 substrate	+	0.6118	61.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8194	81.94%
CYP3A4 inhibition	-	0.7413	74.13%
CYP2C9 inhibition	-	0.5888	58.88%
CYP2C19 inhibition	-	0.5250	52.50%
CYP2D6 inhibition	-	0.9010	90.10%
CYP1A2 inhibition	-	0.6609	66.09%
CYP2C8 inhibition	-	0.6680	66.80%
CYP inhibitory promiscuity	-	0.6973	69.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6844	68.44%
Carcinogenicity (trinary)	Non-required	0.5009	50.09%
Eye corrosion	-	0.9447	94.47%
Eye irritation	-	0.5382	53.82%
Skin irritation	-	0.8395	83.95%
Skin corrosion	-	0.9618	96.18%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7231	72.31%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.5787	57.87%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5080	50.80%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.7487	74.87%
Acute Oral Toxicity (c)	IV	0.4675	46.75%
Estrogen receptor binding	+	0.7043	70.43%
Androgen receptor binding	+	0.6633	66.33%
Thyroid receptor binding	+	0.5965	59.65%
Glucocorticoid receptor binding	+	0.7763	77.63%
Aromatase binding	-	0.6201	62.01%
PPAR gamma	+	0.6490	64.90%
Honey bee toxicity	-	0.8149	81.49%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	98.39%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.67%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.89%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.21%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.78%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.43%	86.33%
CHEMBL4208	P20618	Proteasome component C5	89.44%	90.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.22%	96.77%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.90%	99.17%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.74%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	83.12%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.42%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44234440
• LOTUS: LTS0090932
• wikiData: Q105269004