3-[(1S,2S,4aR,6R,8aS)-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoic acid

Details

• Internal ID: 2f8b5bc7-a70f-4d04-986c-2b451d4ddc57
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids
• IUPAC Name: 3-[(1S,2S,4aR,6R,8aS)-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoic acid
• InChI: InChI=1S/C15H24O3/c1-10-2-4-12-8-11(9-16)3-5-14(12)13(10)6-7-15(17)18/h2,4,10-14,16H,3,5-9H2,1H3,(H,17,18)/t10-,11+,12-,13-,14-/m0/s1
• InChI Key: IEYGSRROAFACDI-NDKCEZKHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.70
• 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	+	0.9928	99.28%
Caco-2	+	0.6256	62.56%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6851	68.51%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.7718	77.18%
OATP1B3 inhibitior	+	0.9328	93.28%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5593	55.93%
BSEP inhibitior	-	0.8850	88.50%
P-glycoprotein inhibitior	-	0.9533	95.33%
P-glycoprotein substrate	-	0.7602	76.02%
CYP3A4 substrate	+	0.5178	51.78%
CYP2C9 substrate	-	0.5865	58.65%
CYP2D6 substrate	-	0.8645	86.45%
CYP3A4 inhibition	-	0.7665	76.65%
CYP2C9 inhibition	-	0.9007	90.07%
CYP2C19 inhibition	-	0.8992	89.92%
CYP2D6 inhibition	-	0.9346	93.46%
CYP1A2 inhibition	-	0.6296	62.96%
CYP2C8 inhibition	-	0.7046	70.46%
CYP inhibitory promiscuity	-	0.8889	88.89%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7271	72.71%
Eye corrosion	-	0.9662	96.62%
Eye irritation	-	0.9018	90.18%
Skin irritation	-	0.7278	72.78%
Skin corrosion	-	0.9606	96.06%
Ames mutagenesis	-	0.7678	76.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.4643	46.43%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5976	59.76%
skin sensitisation	-	0.7377	73.77%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5929	59.29%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8915	89.15%
Acute Oral Toxicity (c)	III	0.6656	66.56%
Estrogen receptor binding	+	0.6540	65.40%
Androgen receptor binding	-	0.5828	58.28%
Thyroid receptor binding	-	0.5931	59.31%
Glucocorticoid receptor binding	+	0.7563	75.63%
Aromatase binding	-	0.6072	60.72%
PPAR gamma	-	0.6048	60.48%
Honey bee toxicity	-	0.9229	92.29%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9786	97.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.85%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.56%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.56%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.20%	91.11%
CHEMBL220	P22303	Acetylcholinesterase	89.69%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.24%	99.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.45%	93.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.76%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	84.53%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.56%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.12%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589611
• LOTUS: LTS0024164
• wikiData: Q105112032