(S)-mandelic 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

Top

Internal ID	cbb8743b-9326-4f50-a1ec-93fc8af7fea4
Taxonomy	Benzenoids > Benzene and substituted derivatives
IUPAC Name	(2S)-2-hydroxy-2-phenylacetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1
InChI Key	IWYDHOAUDWTVEP-ZETCQYMHSA-N
Popularity	230 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₈H₈O₃
Molecular Weight	152.15 g/mol
Exact Mass	152.047344113 g/mol
Topological Polar Surface Area (TPSA)	57.50 Å²
XlogP	0.60
Atomic LogP (AlogP)	0.80
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	2

Synonyms

Top

(S)-Mandelic acid

(S)-2-Hydroxy-2-phenylacetic acid

Mandelic acid, (S)-

Mandelic acid, L-

D-2-Hydroxy-2-phenylacetic acid

L0UMW58G3T

CHEBI:32800

(S)-alpha-hydroxybenzeneacetic acid

DTXSID301014792

RefChem:906467

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

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9689	96.89%
Caco-2	+	0.6197	61.97%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8285	82.85%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9750	97.50%
OATP1B3 inhibitior	+	0.9587	95.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9524	95.24%
P-glycoprotein inhibitior	-	0.9895	98.95%
P-glycoprotein substrate	-	0.9934	99.34%
CYP3A4 substrate	-	0.8211	82.11%
CYP2C9 substrate	+	0.8062	80.62%
CYP2D6 substrate	-	0.8317	83.17%
CYP3A4 inhibition	-	0.9729	97.29%
CYP2C9 inhibition	-	0.8957	89.57%
CYP2C19 inhibition	-	0.9812	98.12%
CYP2D6 inhibition	-	0.9730	97.30%
CYP1A2 inhibition	-	0.9456	94.56%
CYP2C8 inhibition	-	0.9932	99.32%
CYP inhibitory promiscuity	-	0.9714	97.14%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6078	60.78%
Carcinogenicity (trinary)	Non-required	0.6808	68.08%
Eye corrosion	+	0.4750	47.50%
Eye irritation	+	0.9931	99.31%
Skin irritation	+	0.9066	90.66%
Skin corrosion	-	0.6069	60.69%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9492	94.92%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.7563	75.63%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.7731	77.31%
Acute Oral Toxicity (c)	III	0.6497	64.97%
Estrogen receptor binding	-	0.9488	94.88%
Androgen receptor binding	-	0.8512	85.12%
Thyroid receptor binding	-	0.7662	76.62%
Glucocorticoid receptor binding	-	0.8275	82.75%
Aromatase binding	-	0.8826	88.26%
PPAR gamma	-	0.5279	52.79%
Honey bee toxicity	-	0.9242	92.42%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.7703	77.03%

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	90.92%	90.17%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.59%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.53%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.16%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.97%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.48%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.56%	96.09%
CHEMBL3902	P09211	Glutathione S-transferase Pi	84.03%	93.81%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.97%	94.23%

Plants that contains it

Top

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.