[2-[2-(Furan-3-yl)ethyl]-2,4-dimethyl-3-pentylcyclohexyl]methanol

Details

• Internal ID: d079278a-550d-4885-8bfd-769cce7c985d
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: [2-[2-(furan-3-yl)ethyl]-2,4-dimethyl-3-pentylcyclohexyl]methanol
• InChI: InChI=1S/C20H34O2/c1-4-5-6-7-19-16(2)8-9-18(14-21)20(19,3)12-10-17-11-13-22-15-17/h11,13,15-16,18-19,21H,4-10,12,14H2,1-3H3
• InChI Key: ORUREDYVXRGBQM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₂
• Molecular Weight: 306.50 g/mol
• Exact Mass: 306.255880323 g/mol
• Topological Polar Surface Area (TPSA): 33.40 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 5.45
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	+	0.7683	76.83%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Lysosomes	0.4914	49.14%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.7011	70.11%
OATP1B3 inhibitior	+	0.8864	88.64%
MATE1 inhibitior	-	0.9012	90.12%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.4632	46.32%
P-glycoprotein inhibitior	-	0.8004	80.04%
P-glycoprotein substrate	+	0.5539	55.39%
CYP3A4 substrate	+	0.5988	59.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7263	72.63%
CYP3A4 inhibition	+	0.7440	74.40%
CYP2C9 inhibition	+	0.5332	53.32%
CYP2C19 inhibition	-	0.5402	54.02%
CYP2D6 inhibition	-	0.8140	81.40%
CYP1A2 inhibition	-	0.6240	62.40%
CYP2C8 inhibition	+	0.6946	69.46%
CYP inhibitory promiscuity	+	0.5479	54.79%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5766	57.66%
Eye corrosion	-	0.9318	93.18%
Eye irritation	-	0.9300	93.00%
Skin irritation	-	0.8297	82.97%
Skin corrosion	-	0.9738	97.38%
Ames mutagenesis	-	0.7407	74.07%
Human Ether-a-go-go-Related Gene inhibition	+	0.8064	80.64%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5784	57.84%
skin sensitisation	-	0.6106	61.06%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5024	50.24%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6128	61.28%
Acute Oral Toxicity (c)	III	0.7406	74.06%
Estrogen receptor binding	+	0.8794	87.94%
Androgen receptor binding	+	0.6981	69.81%
Thyroid receptor binding	+	0.6063	60.63%
Glucocorticoid receptor binding	+	0.7543	75.43%
Aromatase binding	-	0.4898	48.98%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9434	94.34%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5596	55.96%
Fish aquatic toxicity	+	0.9780	97.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.57%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.87%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.09%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.63%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.47%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.67%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.09%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.88%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.56%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.07%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.57%	93.56%
CHEMBL2996	Q05655	Protein kinase C delta	82.85%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.28%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.45%	95.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.75%	92.86%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.10%	96.25%

Plants that contains it

• Tinospora cordifolia

Cross-Links

• PubChem: 162903499
• LOTUS: LTS0014559
• wikiData: Q105198461