2-(1,2-Dihydroxypropyl)-6-hydroxybenzoic acid

Details

• Internal ID: ebdd243e-baf4-4a7c-a16c-e862f3c27bca
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Salicylic acids
• IUPAC Name: 2-(1,2-dihydroxypropyl)-6-hydroxybenzoic acid
• SMILES (Canonical): CC(C(C1=C(C(=CC=C1)O)C(=O)O)O)O
• SMILES (Isomeric): CC(C(C1=C(C(=CC=C1)O)C(=O)O)O)O
• InChI: InChI=1S/C10H12O5/c1-5(11)9(13)6-3-2-4-7(12)8(6)10(14)15/h2-5,9,11-13H,1H3,(H,14,15)
• InChI Key: QUSIDDCMPVGSQT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₅
• Molecular Weight: 212.20 g/mol
• Exact Mass: 212.06847348 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.50
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9077	90.77%
Caco-2	-	0.7876	78.76%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7953	79.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9613	96.13%
OATP1B3 inhibitior	+	0.9742	97.42%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9852	98.52%
P-glycoprotein inhibitior	-	0.9798	97.98%
P-glycoprotein substrate	-	0.9384	93.84%
CYP3A4 substrate	-	0.6648	66.48%
CYP2C9 substrate	-	0.6267	62.67%
CYP2D6 substrate	-	0.8815	88.15%
CYP3A4 inhibition	-	0.8696	86.96%
CYP2C9 inhibition	-	0.8910	89.10%
CYP2C19 inhibition	-	0.9786	97.86%
CYP2D6 inhibition	-	0.9709	97.09%
CYP1A2 inhibition	-	0.9015	90.15%
CYP2C8 inhibition	-	0.9596	95.96%
CYP inhibitory promiscuity	-	0.9237	92.37%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7634	76.34%
Carcinogenicity (trinary)	Non-required	0.7577	75.77%
Eye corrosion	-	0.7921	79.21%
Eye irritation	+	0.6332	63.32%
Skin irritation	+	0.8117	81.17%
Skin corrosion	-	0.5193	51.93%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8446	84.46%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.6335	63.35%
skin sensitisation	+	0.7775	77.75%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.5513	55.13%
Acute Oral Toxicity (c)	III	0.6857	68.57%
Estrogen receptor binding	-	0.7729	77.29%
Androgen receptor binding	-	0.7242	72.42%
Thyroid receptor binding	-	0.6129	61.29%
Glucocorticoid receptor binding	-	0.4905	49.05%
Aromatase binding	-	0.9235	92.35%
PPAR gamma	-	0.6667	66.67%
Honey bee toxicity	-	0.9709	97.09%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	+	0.9293	92.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.37%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.47%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.67%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.66%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	85.32%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.32%	100.00%
CHEMBL1255126	O15151	Protein Mdm4	81.27%	90.20%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.92%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.01%	99.23%

Plants that contains it

• Clerodendrum formicarum

Cross-Links

• PubChem: 129990444
• LOTUS: LTS0110455
• wikiData: Q105228400