2,2'-Methylenebis(5-methyl-6-tert-butylphenol)

Details

• Internal ID: 38720a92-6d59-4e7d-9848-6a143bf9bee5
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-4-methylphenyl)methyl]-3-methylphenol
• SMILES (Canonical): CC1=C(C(=C(C=C1)CC2=C(C(=C(C=C2)C)C(C)(C)C)O)O)C(C)(C)C
• SMILES (Isomeric): CC1=C(C(=C(C=C1)CC2=C(C(=C(C=C2)C)C(C)(C)C)O)O)C(C)(C)C
• InChI: InChI=1S/C23H32O2/c1-14-9-11-16(20(24)18(14)22(3,4)5)13-17-12-10-15(2)19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3
• InChI Key: HZSSIVBUAMEIEB-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	+	0.9965	99.65%
Caco-2	+	0.6448	64.48%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.9272	92.72%
OATP2B1 inhibitior	-	0.8504	85.04%
OATP1B1 inhibitior	+	0.9223	92.23%
OATP1B3 inhibitior	+	0.8773	87.73%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6223	62.23%
P-glycoprotein inhibitior	-	0.7518	75.18%
P-glycoprotein substrate	-	0.8971	89.71%
CYP3A4 substrate	-	0.6354	63.54%
CYP2C9 substrate	-	0.7887	78.87%
CYP2D6 substrate	+	0.3726	37.26%
CYP3A4 inhibition	-	0.8014	80.14%
CYP2C9 inhibition	+	0.6875	68.75%
CYP2C19 inhibition	+	0.8385	83.85%
CYP2D6 inhibition	-	0.8955	89.55%
CYP1A2 inhibition	-	0.5574	55.74%
CYP2C8 inhibition	-	0.6216	62.16%
CYP inhibitory promiscuity	+	0.7531	75.31%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.6724	67.24%
Carcinogenicity (trinary)	Non-required	0.7255	72.55%
Eye corrosion	-	0.9304	93.04%
Eye irritation	+	0.9524	95.24%
Skin irritation	-	0.8727	87.27%
Skin corrosion	-	0.8850	88.50%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6724	67.24%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5197	51.97%
skin sensitisation	+	0.8083	80.83%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.7072	70.72%
Acute Oral Toxicity (c)	III	0.6373	63.73%
Estrogen receptor binding	+	0.8562	85.62%
Androgen receptor binding	-	0.5193	51.93%
Thyroid receptor binding	+	0.8172	81.72%
Glucocorticoid receptor binding	+	0.7178	71.78%
Aromatase binding	+	0.7376	73.76%
PPAR gamma	+	0.7851	78.51%
Honey bee toxicity	-	0.9523	95.23%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9808	98.08%

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	93.00%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.49%	98.95%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	91.28%	90.93%
CHEMBL3401	O75469	Pregnane X receptor	90.89%	94.73%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.00%	89.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.23%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.66%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.25%	93.65%

Plants that contains it

• Senna italica

Cross-Links

• PubChem: 518464
• LOTUS: LTS0017412
• wikiData: Q105199051