2-Methoxyresorcinol

Details

• Internal ID: 6911ebb0-60bc-4c96-96c3-15dabad71ae4
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 2-methoxybenzene-1,3-diol
• SMILES (Canonical): COC1=C(C=CC=C1O)O
• SMILES (Isomeric): COC1=C(C=CC=C1O)O
• InChI: InChI=1S/C7H8O3/c1-10-7-5(8)3-2-4-6(7)9/h2-4,8-9H,1H3
• InChI Key: QFYYAIBEHOEZKC-UHFFFAOYSA-N
• Popularity: 21 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₈O₃
• Molecular Weight: 140.14 g/mol
• Exact Mass: 140.047344113 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.11
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 2-methoxybenzene-1,3-diol
• 29267-67-2
• 2-O-methylpyrogallol
• 3UW7031F6P
• DTXSID60183520
• RefChem:910022
• 2-OMPY
• DTXCID00106011
• 249-542-1
• 1,3-Benzenediol, 2-methoxy-
• 2-Methoxy-1,3-benzenediol
• Pyrogallol-2-methyl Ether
• 1,3-Dihydroxy-2-methoxybenzene
• MFCD00017299
• SPBio_001911
• UNII-3UW7031F6P
• 2-Methoxyresorcino
• 1,3-Dihydroxy-2-methoxybenzene,2-methoxyresorcinol
• EINECS 249-542-1
• Spectrum_000398
• SpecPlus_000747
• Spectrum2_001836
• Spectrum3_001180
• Spectrum4_001560
• Spectrum5_000160
• SCHEMBL69297
• BSPBio_002799
• KBioGR_002060
• KBioSS_000878
• SPECTRUM211066
• DivK1c_006843
• 2-Methoxy-1,3-benzenediol #
• CHEMBL485792
• SCHEMBL2919054
• RESORCINOL, 2-METHOXY-
• SCHEMBL28644340
• KBio1_001787
• KBio2_000878
• KBio2_003446
• KBio2_006014
• KBio3_002299
• CHEBI:165231
• CCG-38464
• AKOS000282505
• FM25355
• HS-6309
• SDCCGMLS-0066488.P001
• NCGC00095532-01
• NCGC00095532-02
• PD002133
• DB-047558
• CS-0450653
• NS00014927
• ST50331823
• H20630
• SR-05000002376
• SR-05000002376-1
• BRD-K20559594-001-03-2
• Q27258054
• 2-Methoxy-1,3-benzenediol;1,3-Dihydroxy-2-methoxybenzene;2-O-Methylpyrogallol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9733	97.33%
Caco-2	+	0.8687	86.87%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7501	75.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9690	96.90%
OATP1B3 inhibitior	+	0.9814	98.14%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9663	96.63%
P-glycoprotein inhibitior	-	0.9829	98.29%
P-glycoprotein substrate	-	0.9837	98.37%
CYP3A4 substrate	-	0.7162	71.62%
CYP2C9 substrate	-	0.7845	78.45%
CYP2D6 substrate	+	0.4222	42.22%
CYP3A4 inhibition	-	0.9140	91.40%
CYP2C9 inhibition	-	0.7273	72.73%
CYP2C19 inhibition	-	0.6220	62.20%
CYP2D6 inhibition	-	0.9369	93.69%
CYP1A2 inhibition	-	0.6018	60.18%
CYP2C8 inhibition	-	0.8911	89.11%
CYP inhibitory promiscuity	-	0.5514	55.14%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8063	80.63%
Carcinogenicity (trinary)	Non-required	0.5802	58.02%
Eye corrosion	+	0.7851	78.51%
Eye irritation	+	0.9959	99.59%
Skin irritation	+	0.8435	84.35%
Skin corrosion	+	0.7256	72.56%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7106	71.06%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.7782	77.82%
Respiratory toxicity	-	0.9222	92.22%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.6287	62.87%
Acute Oral Toxicity (c)	III	0.7838	78.38%
Estrogen receptor binding	-	0.7024	70.24%
Androgen receptor binding	-	0.8911	89.11%
Thyroid receptor binding	-	0.7320	73.20%
Glucocorticoid receptor binding	-	0.8818	88.18%
Aromatase binding	-	0.9100	91.00%
PPAR gamma	-	0.7549	75.49%
Honey bee toxicity	-	0.9861	98.61%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	-	0.3800	38.00%

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	92.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.79%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.99%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.39%	93.99%
CHEMBL2581	P07339	Cathepsin D	85.99%	98.95%
CHEMBL2535	P11166	Glucose transporter	83.67%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.60%	86.33%

Plants that contains it

• Peltophorum africanum

Cross-Links

• PubChem: 121805
• LOTUS: LTS0085029
• wikiData: Q27258054