Faurinone

Details

• Internal ID: f18b7600-2861-42ff-904e-38fda94b205b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: 1-(7a-methyl-5-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl)ethanone
• InChI: InChI=1S/C15H26O/c1-10(2)12-7-9-15(4)8-5-6-13(15)14(12)11(3)16/h10,12-14H,5-9H2,1-4H3
• InChI Key: SSCVGFQOFLDIGI-UHFFFAOYSA-N
• Popularity: 2 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: 4.70
• Atomic LogP (AlogP): 4.06
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.7710	77.10%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.5266	52.66%
OATP2B1 inhibitior	-	0.8363	83.63%
OATP1B1 inhibitior	+	0.9302	93.02%
OATP1B3 inhibitior	+	0.9616	96.16%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8749	87.49%
P-glycoprotein inhibitior	-	0.8424	84.24%
P-glycoprotein substrate	-	0.8991	89.91%
CYP3A4 substrate	+	0.5477	54.77%
CYP2C9 substrate	-	0.7813	78.13%
CYP2D6 substrate	-	0.7531	75.31%
CYP3A4 inhibition	-	0.9360	93.60%
CYP2C9 inhibition	-	0.8547	85.47%
CYP2C19 inhibition	-	0.8864	88.64%
CYP2D6 inhibition	-	0.9690	96.90%
CYP1A2 inhibition	-	0.7704	77.04%
CYP2C8 inhibition	-	0.9298	92.98%
CYP inhibitory promiscuity	-	0.8812	88.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6094	60.94%
Eye corrosion	-	0.8567	85.67%
Eye irritation	+	0.8246	82.46%
Skin irritation	+	0.6263	62.63%
Skin corrosion	-	0.9838	98.38%
Ames mutagenesis	-	0.7723	77.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.6151	61.51%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6641	66.41%
skin sensitisation	+	0.8874	88.74%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5627	56.27%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.7418	74.18%
Acute Oral Toxicity (c)	IV	0.5370	53.70%
Estrogen receptor binding	-	0.7503	75.03%
Androgen receptor binding	+	0.6172	61.72%
Thyroid receptor binding	-	0.7071	70.71%
Glucocorticoid receptor binding	-	0.7409	74.09%
Aromatase binding	-	0.7389	73.89%
PPAR gamma	-	0.8122	81.22%
Honey bee toxicity	-	0.8167	81.67%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9771	97.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.08%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.02%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.61%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.76%	94.45%
CHEMBL237	P41145	Kappa opioid receptor	85.95%	98.10%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.17%	91.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.02%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.70%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	84.33%	94.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.25%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	83.13%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.28%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.28%	97.09%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.79%	95.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.17%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.60%	98.75%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.38%	94.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.03%	96.61%

Plants that contains it

• Valeriana officinalis

Cross-Links

• PubChem: 131752034
• LOTUS: LTS0257474
• wikiData: Q104394942