2,4'-Dihydroxydiphenylmethane

Details

• Internal ID: d0aa549e-f99e-4948-aa75-71a4a09946f9
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 2-[(4-hydroxyphenyl)methyl]phenol
• SMILES (Canonical): C1=CC=C(C(=C1)CC2=CC=C(C=C2)O)O
• SMILES (Isomeric): C1=CC=C(C(=C1)CC2=CC=C(C=C2)O)O
• InChI: InChI=1S/C13H12O2/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15/h1-8,14-15H,9H2
• InChI Key: LVLNPXCISNPHLE-UHFFFAOYSA-N
• Popularity: 29 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₂
• Molecular Weight: 200.23 g/mol
• Exact Mass: 200.083729621 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.69
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 2467-03-0
• 2,4'-Bisphenol F
• 2,4'-Methylenediphenol
• o-(p-Hydroxybenzyl)phenol
• Phenol, 2,4'-methylenedi-
• LIX5YMK20B
• NSC-36395
• ortho, para-bisphenol F
• (2,4'-dihydroxyphenyl)methane
• RefChem:442653
• 219-579-8
• 2-(4-hydroxybenzyl)phenol
• Phenol, 2-[(4-hydroxyphenyl)methyl]-
• 2-[(4-hydroxyphenyl)methyl]phenol
• 2,4'-Methylenebis(phenol)
• (2-Hydroxyphenyl)(4-hydroxyphenyl)methane
• MFCD00060113
• Phenol, 2-((4-hydroxyphenyl)methyl)-
• 4-[(2-hydroxyphenyl)methyl]phenol
• CHEMBL3187039
• DTXSID2044890
• o-((4-Hydroxyphenyl)methyl)phenol
• O-[(4-Hydroxyphenyl)methyl]phenol
• DTXCID0024890
• CAS-2467-03-0
• CCRIS 8451
• 2,4'-methylenebisphenol
• EINECS 219-579-8
• UNII-LIX5YMK20B
• NSC 36395
• Oxybenzylphenol
• 2,4-Bisphenol F
• SCHEMBL68653
• phenol, 2-(4-hydroxybenzyl)-
• SCHEMBL29506902
• LVLNPXCISNPHLE-UHFFFAOYSA-
• NSC36395
• Tox21_201953
• Tox21_303514
• BDBM50607374
• MSK002094
• AKOS027320950
• O,P'-BIS(HYDROXYPHENYL)METHANE
• FD62627
• 2,4'-BIS(HYDROXYPHENYL)METHANE
• NCGC00249140-01
• NCGC00257335-01
• NCGC00259502-01
• AS-62687
• SY051005
• 2,4'-dihydroxydiphenylmethane, AldrichCPR
• CS-0207438
• D1940
• NS00019383
• Q27283009
• 2,4 inverted exclamation marka-Dihydroxydiphenylmethane
• InChI=1/C13H12O2/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15/h1-8,14-15H,9H2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.5708	57.08%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.9079	90.79%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.8734	87.34%
OATP1B3 inhibitior	-	0.3041	30.41%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6981	69.81%
P-glycoprotein inhibitior	-	0.9739	97.39%
P-glycoprotein substrate	-	0.9413	94.13%
CYP3A4 substrate	-	0.6681	66.81%
CYP2C9 substrate	-	0.8036	80.36%
CYP2D6 substrate	+	0.4561	45.61%
CYP3A4 inhibition	-	0.8975	89.75%
CYP2C9 inhibition	+	0.7402	74.02%
CYP2C19 inhibition	+	0.9173	91.73%
CYP2D6 inhibition	-	0.9138	91.38%
CYP1A2 inhibition	+	0.6498	64.98%
CYP2C8 inhibition	+	0.5128	51.28%
CYP inhibitory promiscuity	+	0.7767	77.67%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6153	61.53%
Carcinogenicity (trinary)	Non-required	0.6188	61.88%
Eye corrosion	-	0.8667	86.67%
Eye irritation	+	0.9871	98.71%
Skin irritation	+	0.5453	54.53%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7359	73.59%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	+	0.9643	96.43%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.6113	61.13%
Acute Oral Toxicity (c)	III	0.5524	55.24%
Estrogen receptor binding	+	0.8905	89.05%
Androgen receptor binding	+	0.7189	71.89%
Thyroid receptor binding	+	0.5618	56.18%
Glucocorticoid receptor binding	+	0.6722	67.22%
Aromatase binding	+	0.6486	64.86%
PPAR gamma	+	0.8056	80.56%
Honey bee toxicity	-	0.8540	85.40%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9615	96.15%

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	95.41%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.18%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.71%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.69%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.55%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.05%	94.62%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.88%	90.93%

Plants that contains it

• Xanthium strumarium

Cross-Links

• PubChem: 75576
• NPASS: NPC128062
• LOTUS: LTS0101981
• wikiData: Q27283009