Salicylic Acid

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	d65ceb28-fc6d-4823-88c7-382d8e7f2215
Taxonomy	Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Salicylic acids
IUPAC Name	2-hydroxybenzoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
InChI Key	YGSDEFSMJLZEOE-UHFFFAOYSA-N
Popularity	42,629 references in papers

Physical and Chemical Properties

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Molecular Formula	C₇H₆O₃
Molecular Weight	138.12 g/mol
Exact Mass	138.031694049 g/mol
Topological Polar Surface Area (TPSA)	57.50 Å²
XlogP	2.30
Atomic LogP (AlogP)	1.09
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	1

Synonyms

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2-Hydroxybenzoic acid

69-72-7

o-hydroxybenzoic acid

2-Carboxyphenol

o-Carboxyphenol

Rutranex

Salonil

Retarder W

Keralyt

Duoplant

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9853	98.53%
Caco-2	+	0.9313	93.13%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	+	0.9143	91.43%
Subcellular localzation	Mitochondria	0.8764	87.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9713	97.13%
OATP1B3 inhibitior	+	0.9610	96.10%
MATE1 inhibitior	+	0.6800	68.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9563	95.63%
P-glycoprotein inhibitior	-	0.9884	98.84%
P-glycoprotein substrate	-	0.9958	99.58%
CYP3A4 substrate	-	0.8619	86.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8985	89.85%
CYP3A4 inhibition	-	0.8675	86.75%
CYP2C9 inhibition	-	0.7984	79.84%
CYP2C19 inhibition	-	0.7644	76.44%
CYP2D6 inhibition	-	0.9659	96.59%
CYP1A2 inhibition	-	0.9517	95.17%
CYP2C8 inhibition	-	0.9018	90.18%
CYP inhibitory promiscuity	-	0.8525	85.25%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7471	74.71%
Carcinogenicity (trinary)	Non-required	0.7871	78.71%
Eye corrosion	+	0.5127	51.27%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.9464	94.64%
Skin corrosion	-	0.9081	90.81%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9131	91.31%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.9375	93.75%
skin sensitisation	+	0.9194	91.94%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.5151	51.51%
Acute Oral Toxicity (c)	III	0.7939	79.39%
Estrogen receptor binding	-	0.9228	92.28%
Androgen receptor binding	-	0.8127	81.27%
Thyroid receptor binding	-	0.6858	68.58%
Glucocorticoid receptor binding	-	0.8989	89.89%
Aromatase binding	-	0.8889	88.89%
PPAR gamma	-	0.5402	54.02%
Honey bee toxicity	-	0.9805	98.05%
Biodegradation	+	0.9000	90.00%
Crustacea aquatic toxicity	-	0.9300	93.00%
Fish aquatic toxicity	+	0.9133	91.33%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	31622.8 nM 28183.8 nM	Potency Potency	via CMAUP via CMAUP
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	39810.7 nM 39810.7 nM	Potency Potency	via CMAUP via CMAUP
CHEMBL261	P00915	Carbonic anhydrase I	560000 nM	IC50	PMID: 18819808
CHEMBL205	P00918	Carbonic anhydrase II	680000 nM	IC50	PMID: 18819808
CHEMBL3729	P22748	Carbonic anhydrase IV	11100 nM	Ki	PMID: 18579385
CHEMBL3025	P23280	Carbonic anhydrase VI	11900 nM 2320000 nM	Ki Ki	PMID: 18579385 PMID: 21669522
CHEMBL3242	O43570	Carbonic anhydrase XII	8800 nM	Ki	PMID: 18579385
CHEMBL3510	Q9ULX7	Carbonic anhydrase XIV	49800 nM	Ki	PMID: 18579385
CHEMBL1293226	B2RXH2	Lysine-specific demethylase 4D-like	28183.8 nM	Potency	via CMAUP
CHEMBL4523354	Q6XQN6	Nicotinate phosphoribosyltransferase	0.16 nM	Ki	via Super-PRED
CHEMBL1293232	Q16637	Survival motor neuron protein	35481.3 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.18%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.31%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.54%	94.62%
CHEMBL2581	P07339	Cathepsin D	86.62%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.64%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.48%	99.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Abies alba

Achillea millefolium

Aconitum carmichaelii

Ammopiptanthus mongolicus