2,6-Di-t-butyl-4-(2-methyl-2-nitropropyl)phenol

Details

• Internal ID: 63f58dd2-29cb-4c23-aeff-46f4eb01223f
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenethylamines > Amphetamines and derivatives
• IUPAC Name: 2,6-ditert-butyl-4-(2-methyl-2-nitropropyl)phenol
• InChI: InChI=1S/C18H29NO3/c1-16(2,3)13-9-12(11-18(7,8)19(21)22)10-14(15(13)20)17(4,5)6/h9-10,20H,11H2,1-8H3
• InChI Key: YQMGLOAHUCEIGY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₉NO₃
• Molecular Weight: 307.40 g/mol
• Exact Mass: 307.21474379 g/mol
• Topological Polar Surface Area (TPSA): 66.10 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 4.59
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• YQMGLOAHUCEIGY-UHFFFAOYSA-N
• 2,6-di-t-butyl-4-(2-methyl-2-nitropropyl)phenol
• 1,1-dimethyl-2-(3,5-di tert.butyl-4-hydroxyphenyl)-1-nitroethane

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9858	98.58%
Caco-2	+	0.5665	56.65%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7516	75.16%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8709	87.09%
OATP1B3 inhibitior	+	0.9437	94.37%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7580	75.80%
P-glycoprotein inhibitior	-	0.9350	93.50%
P-glycoprotein substrate	-	0.9457	94.57%
CYP3A4 substrate	-	0.5467	54.67%
CYP2C9 substrate	-	0.8125	81.25%
CYP2D6 substrate	-	0.7791	77.91%
CYP3A4 inhibition	-	0.5440	54.40%
CYP2C9 inhibition	-	0.7416	74.16%
CYP2C19 inhibition	-	0.7054	70.54%
CYP2D6 inhibition	-	0.8648	86.48%
CYP1A2 inhibition	-	0.6281	62.81%
CYP2C8 inhibition	-	0.8890	88.90%
CYP inhibitory promiscuity	-	0.7871	78.71%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5036	50.36%
Carcinogenicity (trinary)	Non-required	0.4790	47.90%
Eye corrosion	-	0.9348	93.48%
Eye irritation	+	0.9053	90.53%
Skin irritation	-	0.6986	69.86%
Skin corrosion	-	0.8847	88.47%
Ames mutagenesis	-	0.6070	60.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7035	70.35%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.6893	68.93%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.7074	70.74%
Acute Oral Toxicity (c)	III	0.4347	43.47%
Estrogen receptor binding	+	0.6942	69.42%
Androgen receptor binding	-	0.8142	81.42%
Thyroid receptor binding	+	0.6715	67.15%
Glucocorticoid receptor binding	+	0.7115	71.15%
Aromatase binding	-	0.6472	64.72%
PPAR gamma	+	0.5506	55.06%
Honey bee toxicity	-	0.9573	95.73%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9292	92.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.32%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.10%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.29%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.65%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.15%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.81%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.17%	99.17%

Plants that contains it

• Lysichiton americanus

Cross-Links

• PubChem: 20322390
• LOTUS: LTS0141038
• wikiData: Q105352281