2-Isopropyl-4-methoxy-5-methyl-phenol

Details

• Internal ID: ea12d343-cded-400e-a334-acced3fdbc12
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 4-methoxy-5-methyl-2-propan-2-ylphenol
• SMILES (Canonical): CC1=CC(=C(C=C1OC)C(C)C)O
• SMILES (Isomeric): CC1=CC(=C(C=C1OC)C(C)C)O
• InChI: InChI=1S/C11H16O2/c1-7(2)9-6-11(13-4)8(3)5-10(9)12/h5-7,12H,1-4H3
• InChI Key: BXIJYKUDHDLSQP-UHFFFAOYSA-N
• Popularity: 3 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: 3.30
• Atomic LogP (AlogP): 2.83
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 2-isopropyl-4-methoxy-5-methyl-phenol
• SCHEMBL1494397
• BXIJYKUDHDLSQP-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.7266	72.66%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.9128	91.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9610	96.10%
OATP1B3 inhibitior	+	0.9712	97.12%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9122	91.22%
P-glycoprotein inhibitior	-	0.9575	95.75%
P-glycoprotein substrate	-	0.9297	92.97%
CYP3A4 substrate	-	0.6240	62.40%
CYP2C9 substrate	-	0.5126	51.26%
CYP2D6 substrate	+	0.3887	38.87%
CYP3A4 inhibition	-	0.9252	92.52%
CYP2C9 inhibition	-	0.9590	95.90%
CYP2C19 inhibition	-	0.8188	81.88%
CYP2D6 inhibition	-	0.9241	92.41%
CYP1A2 inhibition	+	0.6062	60.62%
CYP2C8 inhibition	-	0.9061	90.61%
CYP inhibitory promiscuity	-	0.7603	76.03%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6862	68.62%
Carcinogenicity (trinary)	Non-required	0.6377	63.77%
Eye corrosion	+	0.7876	78.76%
Eye irritation	+	0.9643	96.43%
Skin irritation	+	0.5957	59.57%
Skin corrosion	-	0.6673	66.73%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6139	61.39%
Micronuclear	-	0.9026	90.26%
Hepatotoxicity	+	0.5656	56.56%
skin sensitisation	+	0.6634	66.34%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.6127	61.27%
Acute Oral Toxicity (c)	III	0.8534	85.34%
Estrogen receptor binding	-	0.5900	59.00%
Androgen receptor binding	-	0.9290	92.90%
Thyroid receptor binding	-	0.5500	55.00%
Glucocorticoid receptor binding	-	0.8117	81.17%
Aromatase binding	-	0.7958	79.58%
PPAR gamma	-	0.8071	80.71%
Honey bee toxicity	-	0.9035	90.35%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8114	81.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.17%	99.15%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.43%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.16%	97.21%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.45%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.25%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.02%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.50%	94.00%
CHEMBL2535	P11166	Glucose transporter	83.16%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.99%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.55%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.74%	90.71%
CHEMBL4208	P20618	Proteasome component C5	81.11%	90.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.81%	93.65%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.45%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.00%	94.45%

Plants that contains it

• Baccharis dracunculifolia
• Calocedrus decurrens
• Tetraclinis articulata

Cross-Links

• PubChem: 251510
• LOTUS: LTS0165101
• wikiData: Q104948027