5-(1-Methylethyl)-8-hydroxynonan-2-one

Details

• Internal ID: 27c60e2b-a2d0-40ce-bedc-fd8188c61a1a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 8-hydroxy-5-propan-2-ylnonan-2-one
• SMILES (Canonical): CC(C)C(CCC(C)O)CCC(=O)C
• SMILES (Isomeric): CC(C)C(CCC(C)O)CCC(=O)C
• InChI: InChI=1S/C12H24O2/c1-9(2)12(7-5-10(3)13)8-6-11(4)14/h9-10,12-13H,5-8H2,1-4H3
• InChI Key: UYOFZKPSCHXDGY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₄O₂
• Molecular Weight: 200.32 g/mol
• Exact Mass: 200.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.79
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• UYOFZKPSCHXDGY-UHFFFAOYSA-N
• 8-Hydroxy-5-isopropyl-2-nonanone #
• 5-(1-Methylethyl)-8-hydroxynonan-2-one
• NS00113944

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.6906	69.06%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7144	71.44%
OATP2B1 inhibitior	-	0.8494	84.94%
OATP1B1 inhibitior	+	0.9537	95.37%
OATP1B3 inhibitior	+	0.9346	93.46%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8619	86.19%
P-glycoprotein inhibitior	-	0.9567	95.67%
P-glycoprotein substrate	-	0.9009	90.09%
CYP3A4 substrate	-	0.6474	64.74%
CYP2C9 substrate	-	0.8197	81.97%
CYP2D6 substrate	-	0.7523	75.23%
CYP3A4 inhibition	-	0.9400	94.00%
CYP2C9 inhibition	-	0.9019	90.19%
CYP2C19 inhibition	-	0.9431	94.31%
CYP2D6 inhibition	-	0.9510	95.10%
CYP1A2 inhibition	-	0.5113	51.13%
CYP2C8 inhibition	-	0.9973	99.73%
CYP inhibitory promiscuity	-	0.9631	96.31%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.7905	79.05%
Eye corrosion	+	0.9068	90.68%
Eye irritation	+	0.9048	90.48%
Skin irritation	+	0.4901	49.01%
Skin corrosion	-	0.9569	95.69%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6390	63.90%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5900	59.00%
skin sensitisation	+	0.8912	89.12%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.7423	74.23%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.6411	64.11%
Acute Oral Toxicity (c)	III	0.8862	88.62%
Estrogen receptor binding	-	0.9104	91.04%
Androgen receptor binding	-	0.8727	87.27%
Thyroid receptor binding	-	0.7101	71.01%
Glucocorticoid receptor binding	-	0.7954	79.54%
Aromatase binding	-	0.9435	94.35%
PPAR gamma	-	0.9389	93.89%
Honey bee toxicity	-	0.9327	93.27%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.6913	69.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.35%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	92.47%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.88%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.98%	85.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.57%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.15%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.23%	97.25%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 537619
• LOTUS: LTS0236068
• wikiData: Q105281746