3-Hydroxy-4-(2-hydroxypropan-2-yl)benzoic acid

Details

• Internal ID: b7cc544d-76e9-4c02-b5bc-5908ea0c0550
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: 3-hydroxy-4-(2-hydroxypropan-2-yl)benzoic acid
• InChI: InChI=1S/C10H12O4/c1-10(2,14)7-4-3-6(9(12)13)5-8(7)11/h3-5,11,14H,1-2H3,(H,12,13)
• InChI Key: SOTZISCFLMRIMN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₄
• Molecular Weight: 196.20 g/mol
• Exact Mass: 196.07355886 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.32
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9669	96.69%
Caco-2	+	0.6987	69.87%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.9031	90.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9590	95.90%
OATP1B3 inhibitior	+	0.9648	96.48%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9377	93.77%
P-glycoprotein inhibitior	-	0.9762	97.62%
P-glycoprotein substrate	-	0.9600	96.00%
CYP3A4 substrate	-	0.7308	73.08%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.8813	88.13%
CYP3A4 inhibition	-	0.7412	74.12%
CYP2C9 inhibition	-	0.5222	52.22%
CYP2C19 inhibition	-	0.8826	88.26%
CYP2D6 inhibition	-	0.9363	93.63%
CYP1A2 inhibition	-	0.8074	80.74%
CYP2C8 inhibition	-	0.6702	67.02%
CYP inhibitory promiscuity	-	0.8787	87.87%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.7071	70.71%
Carcinogenicity (trinary)	Non-required	0.8025	80.25%
Eye corrosion	-	0.7865	78.65%
Eye irritation	+	0.9470	94.70%
Skin irritation	+	0.6248	62.48%
Skin corrosion	-	0.7715	77.15%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8861	88.61%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.5535	55.35%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.5895	58.95%
Acute Oral Toxicity (c)	III	0.7338	73.38%
Estrogen receptor binding	-	0.7757	77.57%
Androgen receptor binding	-	0.7547	75.47%
Thyroid receptor binding	-	0.6473	64.73%
Glucocorticoid receptor binding	-	0.6686	66.86%
Aromatase binding	-	0.7241	72.41%
PPAR gamma	-	0.5670	56.70%
Honey bee toxicity	-	0.9867	98.67%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	+	0.9666	96.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.74%	86.33%
CHEMBL3194	P02766	Transthyretin	91.35%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.43%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.32%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.58%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.55%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.23%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.53%	100.00%
CHEMBL4208	P20618	Proteasome component C5	80.10%	90.00%

Plants that contains it

• Libocedrus yateensis

Cross-Links

• PubChem: 129925021
• LOTUS: LTS0011349
• wikiData: Q105257200