5-Hydroxymethyl-2-isopropoxyphenol

Details

• Internal ID: dd2b786d-0c9c-4aaa-afee-765749bd8b3a
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: 5-(hydroxymethyl)-2-propan-2-yloxyphenol
• InChI: InChI=1S/C10H14O3/c1-7(2)13-10-4-3-8(6-11)5-9(10)12/h3-5,7,11-12H,6H2,1-2H3
• InChI Key: AXPPFTDKQVVHTJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₃
• Molecular Weight: 182.22 g/mol
• Exact Mass: 182.094294304 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.67
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• 5-hydroxymethyl-2-isopropoxyphenol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9827	98.27%
Caco-2	+	0.7179	71.79%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.9279	92.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8607	86.07%
OATP1B3 inhibitior	+	0.9496	94.96%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9743	97.43%
P-glycoprotein inhibitior	-	0.9748	97.48%
P-glycoprotein substrate	-	0.8720	87.20%
CYP3A4 substrate	-	0.6420	64.20%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	+	0.3474	34.74%
CYP3A4 inhibition	-	0.7963	79.63%
CYP2C9 inhibition	-	0.6726	67.26%
CYP2C19 inhibition	-	0.5868	58.68%
CYP2D6 inhibition	-	0.9030	90.30%
CYP1A2 inhibition	+	0.6040	60.40%
CYP2C8 inhibition	-	0.7949	79.49%
CYP inhibitory promiscuity	+	0.5251	52.51%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7630	76.30%
Carcinogenicity (trinary)	Non-required	0.6745	67.45%
Eye corrosion	-	0.8002	80.02%
Eye irritation	+	0.8311	83.11%
Skin irritation	-	0.5270	52.70%
Skin corrosion	-	0.7475	74.75%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5667	56.67%
Micronuclear	-	0.8519	85.19%
Hepatotoxicity	-	0.6698	66.98%
skin sensitisation	+	0.6452	64.52%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.6458	64.58%
Acute Oral Toxicity (c)	III	0.7601	76.01%
Estrogen receptor binding	-	0.5894	58.94%
Androgen receptor binding	-	0.6484	64.84%
Thyroid receptor binding	-	0.6418	64.18%
Glucocorticoid receptor binding	-	0.7895	78.95%
Aromatase binding	-	0.6590	65.90%
PPAR gamma	-	0.7128	71.28%
Honey bee toxicity	-	0.8851	88.51%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5999	59.99%
Fish aquatic toxicity	+	0.8226	82.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.17%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.38%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.75%	90.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.58%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.21%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.06%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.87%	95.89%
CHEMBL4208	P20618	Proteasome component C5	84.64%	90.00%
CHEMBL1255126	O15151	Protein Mdm4	83.47%	90.20%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.70%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.53%	99.15%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.54%	96.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.18%	86.92%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.08%	97.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.06%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	81.01%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	80.85%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53667538
• LOTUS: LTS0168673
• wikiData: Q104920708