4-[(4-Hydroxyphenyl)methyl]-2-methylphenol

Details

• Internal ID: 73009435-f032-4766-b8b9-457fac322f85
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 4-[(4-hydroxyphenyl)methyl]-2-methylphenol
• InChI: InChI=1S/C14H14O2/c1-10-8-12(4-7-14(10)16)9-11-2-5-13(15)6-3-11/h2-8,15-16H,9H2,1H3
• InChI Key: PXXODURIRUMBCC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₂
• Molecular Weight: 214.26 g/mol
• Exact Mass: 214.099379685 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.00
• 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	+	0.9960	99.60%
Caco-2	+	0.8148	81.48%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.9101	91.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8854	88.54%
OATP1B3 inhibitior	+	0.7917	79.17%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5376	53.76%
P-glycoprotein inhibitior	-	0.9759	97.59%
P-glycoprotein substrate	-	0.9261	92.61%
CYP3A4 substrate	-	0.6636	66.36%
CYP2C9 substrate	-	0.7842	78.42%
CYP2D6 substrate	+	0.4159	41.59%
CYP3A4 inhibition	-	0.8325	83.25%
CYP2C9 inhibition	+	0.7743	77.43%
CYP2C19 inhibition	+	0.8531	85.31%
CYP2D6 inhibition	-	0.8840	88.40%
CYP1A2 inhibition	+	0.7637	76.37%
CYP2C8 inhibition	-	0.5814	58.14%
CYP inhibitory promiscuity	+	0.8645	86.45%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5642	56.42%
Carcinogenicity (trinary)	Non-required	0.5570	55.70%
Eye corrosion	-	0.8921	89.21%
Eye irritation	+	0.9714	97.14%
Skin irritation	-	0.6028	60.28%
Skin corrosion	-	0.7373	73.73%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6544	65.44%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.9199	91.99%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.5145	51.45%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.6792	67.92%
Acute Oral Toxicity (c)	III	0.7869	78.69%
Estrogen receptor binding	+	0.8257	82.57%
Androgen receptor binding	+	0.7950	79.50%
Thyroid receptor binding	+	0.6408	64.08%
Glucocorticoid receptor binding	+	0.8499	84.99%
Aromatase binding	+	0.8843	88.43%
PPAR gamma	+	0.6929	69.29%
Honey bee toxicity	-	0.9484	94.84%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9628	96.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.77%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.00%	91.11%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	88.80%	95.70%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.74%	99.15%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.53%	90.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.55%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.25%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	84.18%	91.49%
CHEMBL4208	P20618	Proteasome component C5	84.14%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.38%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.86%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.67%	96.09%
CHEMBL242	Q92731	Estrogen receptor beta	81.48%	98.35%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.55%	86.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.31%	93.10%

Plants that contains it

• Xanthium strumarium

Cross-Links

• PubChem: 20504279
• NPASS: NPC24831
• LOTUS: LTS0008455
• wikiData: Q105216472