2-[5-(Hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethanol

Details

• Internal ID: 4a53baf9-a94e-4cc6-9f63-a8b8c929a94a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
• IUPAC Name: 2-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethanol
• InChI: InChI=1S/C16H28O2/c1-12-7-8-16(3)13(11-18)5-4-6-14(16)15(12,2)9-10-17/h5,12,14,17-18H,4,6-11H2,1-3H3
• InChI Key: RMTOTZLTSMMTEY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₂
• Molecular Weight: 252.39 g/mol
• Exact Mass: 252.208930132 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.14
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9875	98.75%
Caco-2	+	0.8342	83.42%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.7167	71.67%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9025	90.25%
OATP1B3 inhibitior	+	0.9280	92.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5843	58.43%
BSEP inhibitior	-	0.6968	69.68%
P-glycoprotein inhibitior	-	0.9345	93.45%
P-glycoprotein substrate	-	0.8805	88.05%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7664	76.64%
CYP2D6 substrate	-	0.7388	73.88%
CYP3A4 inhibition	-	0.6322	63.22%
CYP2C9 inhibition	-	0.8735	87.35%
CYP2C19 inhibition	-	0.8065	80.65%
CYP2D6 inhibition	-	0.9031	90.31%
CYP1A2 inhibition	-	0.8427	84.27%
CYP2C8 inhibition	-	0.7112	71.12%
CYP inhibitory promiscuity	-	0.7075	70.75%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6263	62.63%
Eye corrosion	-	0.9682	96.82%
Eye irritation	-	0.8515	85.15%
Skin irritation	-	0.6932	69.32%
Skin corrosion	-	0.9706	97.06%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5645	56.45%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5282	52.82%
skin sensitisation	-	0.5506	55.06%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.5832	58.32%
Acute Oral Toxicity (c)	III	0.8259	82.59%
Estrogen receptor binding	+	0.5301	53.01%
Androgen receptor binding	-	0.5840	58.40%
Thyroid receptor binding	-	0.5724	57.24%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5380	53.80%
PPAR gamma	-	0.8150	81.50%
Honey bee toxicity	-	0.9276	92.76%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9615	96.15%

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	96.06%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.97%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.11%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.16%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.23%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.55%	95.50%
CHEMBL2581	P07339	Cathepsin D	81.09%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.99%	94.45%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.30%	98.46%

Plants that contains it

• Acritopappus heterolepis

Cross-Links

• PubChem: 162909163
• LOTUS: LTS0261440
• wikiData: Q105241052