5-(2-Methoxypropan-2-yl)-2-methylphenol

Details

• Internal ID: 032049df-63a7-4d79-b42a-2e5d2421dd6f
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: 5-(2-methoxypropan-2-yl)-2-methylphenol
• SMILES (Canonical): CC1=C(C=C(C=C1)C(C)(C)OC)O
• SMILES (Isomeric): CC1=C(C=C(C=C1)C(C)(C)OC)O
• InChI: InChI=1S/C11H16O2/c1-8-5-6-9(7-10(8)12)11(2,3)13-4/h5-7,12H,1-4H3
• InChI Key: ASVZXURNINVJAS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₂
• Molecular Weight: 180.24 g/mol
• Exact Mass: 180.115029749 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.58
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 5-(2-methoxypropan-2-yl)-2-methylphenol
• NSC379495
• DTXSID50321656
• BENZYL ALCOHOL MONOTERPENE F
• NSC-379495

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.9045	90.45%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.9024	90.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9528	95.28%
OATP1B3 inhibitior	+	0.9733	97.33%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8713	87.13%
P-glycoprotein inhibitior	-	0.9740	97.40%
P-glycoprotein substrate	-	0.9572	95.72%
CYP3A4 substrate	-	0.6063	60.63%
CYP2C9 substrate	-	0.7529	75.29%
CYP2D6 substrate	-	0.6627	66.27%
CYP3A4 inhibition	-	0.8145	81.45%
CYP2C9 inhibition	-	0.9200	92.00%
CYP2C19 inhibition	-	0.7903	79.03%
CYP2D6 inhibition	-	0.9142	91.42%
CYP1A2 inhibition	+	0.5624	56.24%
CYP2C8 inhibition	-	0.6673	66.73%
CYP inhibitory promiscuity	-	0.7835	78.35%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7052	70.52%
Carcinogenicity (trinary)	Non-required	0.6353	63.53%
Eye corrosion	+	0.7706	77.06%
Eye irritation	+	0.9778	97.78%
Skin irritation	+	0.6562	65.62%
Skin corrosion	-	0.5468	54.68%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5872	58.72%
Micronuclear	-	0.9326	93.26%
Hepatotoxicity	+	0.5053	50.53%
skin sensitisation	+	0.6011	60.11%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	-	0.5951	59.51%
Acute Oral Toxicity (c)	III	0.8429	84.29%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.5367	53.67%
Thyroid receptor binding	-	0.6704	67.04%
Glucocorticoid receptor binding	-	0.8345	83.45%
Aromatase binding	-	0.7435	74.35%
PPAR gamma	-	0.7431	74.31%
Honey bee toxicity	-	0.9243	92.43%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.8133	81.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.57%	91.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	92.57%	93.65%
CHEMBL2581	P07339	Cathepsin D	89.86%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.29%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.13%	94.73%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.25%	90.93%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.01%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	83.17%	91.49%
CHEMBL4581	P52732	Kinesin-like protein 1	82.54%	93.18%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.80%	89.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.16%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.70%	95.56%

Plants that contains it

• Lavandula gibsonii

Cross-Links

• PubChem: 342519
• LOTUS: LTS0012863
• wikiData: Q82079682