[6-(2-Chloroethyl)-7-(hydroxymethyl)-2,2-dimethyl-1,3-dihydroinden-5-yl]methanol

Details

• Internal ID: d4c40dfe-83cb-46c5-b159-9962b4532ae2
• Taxonomy: Benzenoids > Indanes
• IUPAC Name: [6-(2-chloroethyl)-7-(hydroxymethyl)-2,2-dimethyl-1,3-dihydroinden-5-yl]methanol
• SMILES (Canonical): CC1(CC2=CC(=C(C(=C2C1)CO)CCCl)CO)C
• SMILES (Isomeric): CC1(CC2=CC(=C(C(=C2C1)CO)CCCl)CO)C
• InChI: InChI=1S/C15H21ClO2/c1-15(2)6-10-5-11(8-17)12(3-4-16)14(9-18)13(10)7-15/h5,17-18H,3-4,6-9H2,1-2H3
• InChI Key: VMKJNDABXZPKQG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁ClO₂
• Molecular Weight: 268.78 g/mol
• Exact Mass: 268.1230076 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.58
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	+	0.8712	87.12%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5693	56.93%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.8968	89.68%
OATP1B3 inhibitior	+	0.9110	91.10%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6318	63.18%
P-glycoprotein inhibitior	-	0.9071	90.71%
P-glycoprotein substrate	-	0.8116	81.16%
CYP3A4 substrate	+	0.5438	54.38%
CYP2C9 substrate	-	0.6172	61.72%
CYP2D6 substrate	-	0.6609	66.09%
CYP3A4 inhibition	-	0.8006	80.06%
CYP2C9 inhibition	-	0.7549	75.49%
CYP2C19 inhibition	-	0.5717	57.17%
CYP2D6 inhibition	-	0.8554	85.54%
CYP1A2 inhibition	-	0.5552	55.52%
CYP2C8 inhibition	-	0.8376	83.76%
CYP inhibitory promiscuity	-	0.5786	57.86%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.5842	58.42%
Eye corrosion	-	0.9143	91.43%
Eye irritation	+	0.7921	79.21%
Skin irritation	-	0.7846	78.46%
Skin corrosion	-	0.9417	94.17%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4690	46.90%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.5591	55.91%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.5537	55.37%
Acute Oral Toxicity (c)	III	0.5838	58.38%
Estrogen receptor binding	+	0.7152	71.52%
Androgen receptor binding	+	0.5875	58.75%
Thyroid receptor binding	+	0.5518	55.18%
Glucocorticoid receptor binding	+	0.6552	65.52%
Aromatase binding	-	0.7594	75.94%
PPAR gamma	+	0.5383	53.83%
Honey bee toxicity	-	0.9350	93.50%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9788	97.88%

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	97.64%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.50%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.42%	93.99%
CHEMBL2581	P07339	Cathepsin D	87.54%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.01%	97.25%
CHEMBL4208	P20618	Proteasome component C5	86.84%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.33%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.05%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.25%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	80.55%	94.73%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.05%	96.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44234701
• LOTUS: LTS0008578
• wikiData: Q105289030