4-Tert-butyl-3-[(6-tert-butyl-3-hydroxy-2-methylphenyl)methyl]-2-methylphenol

Details

• Internal ID: 59f4d9a9-41d6-4b2d-ba81-6ab82ce7f62a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 4-tert-butyl-3-[(6-tert-butyl-3-hydroxy-2-methylphenyl)methyl]-2-methylphenol
• SMILES (Canonical): CC1=C(C=CC(=C1CC2=C(C=CC(=C2C)O)C(C)(C)C)C(C)(C)C)O
• SMILES (Isomeric): CC1=C(C=CC(=C1CC2=C(C=CC(=C2C)O)C(C)(C)C)C(C)(C)C)O
• InChI: InChI=1S/C23H32O2/c1-14-16(18(22(3,4)5)9-11-20(14)24)13-17-15(2)21(25)12-10-19(17)23(6,7)8/h9-12,24-25H,13H2,1-8H3
• InChI Key: UFUMWISCFHUEDH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₂O₂
• Molecular Weight: 340.50 g/mol
• Exact Mass: 340.240230259 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 7.20
• Atomic LogP (AlogP): 5.90
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.7182	71.82%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8591	85.91%
OATP2B1 inhibitior	-	0.5657	56.57%
OATP1B1 inhibitior	+	0.8639	86.39%
OATP1B3 inhibitior	+	0.8925	89.25%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5203	52.03%
P-glycoprotein inhibitior	-	0.7947	79.47%
P-glycoprotein substrate	-	0.9424	94.24%
CYP3A4 substrate	-	0.6694	66.94%
CYP2C9 substrate	-	0.7887	78.87%
CYP2D6 substrate	+	0.3726	37.26%
CYP3A4 inhibition	-	0.7399	73.99%
CYP2C9 inhibition	+	0.7042	70.42%
CYP2C19 inhibition	+	0.7845	78.45%
CYP2D6 inhibition	-	0.8280	82.80%
CYP1A2 inhibition	-	0.6206	62.06%
CYP2C8 inhibition	-	0.6474	64.74%
CYP inhibitory promiscuity	+	0.8287	82.87%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.6532	65.32%
Carcinogenicity (trinary)	Non-required	0.7108	71.08%
Eye corrosion	-	0.9623	96.23%
Eye irritation	+	0.9030	90.30%
Skin irritation	-	0.7982	79.82%
Skin corrosion	-	0.9299	92.99%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7321	73.21%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.6589	65.89%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.8111	81.11%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.7936	79.36%
Acute Oral Toxicity (c)	III	0.8466	84.66%
Estrogen receptor binding	+	0.9124	91.24%
Androgen receptor binding	-	0.6013	60.13%
Thyroid receptor binding	+	0.7518	75.18%
Glucocorticoid receptor binding	+	0.7880	78.80%
Aromatase binding	+	0.7208	72.08%
PPAR gamma	+	0.8147	81.47%
Honey bee toxicity	-	0.9713	97.13%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9907	99.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.16%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	91.73%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.60%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	87.24%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.76%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.43%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.83%	90.93%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.37%	89.62%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	82.13%	91.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 67189745
• LOTUS: LTS0200593
• wikiData: Q105272116