Hydron;2-hydroxypropanoate

Details

• Internal ID: 99fb0c18-38d7-4e4e-af6f-607f0888b72a
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Alpha hydroxy acids and derivatives
• IUPAC Name: hydron;2-hydroxypropanoate
• SMILES (Canonical): [H+].CC(C(=O)[O-])O
• SMILES (Isomeric): [H+].CC(C(=O)[O-])O
• InChI: InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)
• InChI Key: JVTAAEKCZFNVCJ-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₆O₃
• Molecular Weight: 90.08 g/mol
• Exact Mass: 90.031694049 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -1.77
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 163894-00-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9259	92.59%
Caco-2	-	0.9373	93.73%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8309	83.09%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.9619	96.19%
OATP1B3 inhibitior	+	0.9607	96.07%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9561	95.61%
P-glycoprotein inhibitior	-	0.9894	98.94%
P-glycoprotein substrate	-	0.9906	99.06%
CYP3A4 substrate	-	0.7799	77.99%
CYP2C9 substrate	-	0.6070	60.70%
CYP2D6 substrate	-	0.8807	88.07%
CYP3A4 inhibition	-	0.9866	98.66%
CYP2C9 inhibition	-	0.9500	95.00%
CYP2C19 inhibition	-	0.9763	97.63%
CYP2D6 inhibition	-	0.9651	96.51%
CYP1A2 inhibition	-	0.9548	95.48%
CYP2C8 inhibition	-	0.9978	99.78%
CYP inhibitory promiscuity	-	0.9888	98.88%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	+	0.5625	56.25%
Carcinogenicity (trinary)	Non-required	0.7414	74.14%
Eye corrosion	+	0.9870	98.70%
Eye irritation	+	0.8926	89.26%
Skin irritation	+	0.8132	81.32%
Skin corrosion	+	0.9191	91.91%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8674	86.74%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.7945	79.45%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.5277	52.77%
Acute Oral Toxicity (c)	III	0.7859	78.59%
Estrogen receptor binding	-	0.9323	93.23%
Androgen receptor binding	-	0.9347	93.47%
Thyroid receptor binding	-	0.8522	85.22%
Glucocorticoid receptor binding	-	0.8842	88.42%
Aromatase binding	-	0.8979	89.79%
PPAR gamma	-	0.8433	84.33%
Honey bee toxicity	-	0.9234	92.34%
Biodegradation	+	0.9750	97.50%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	-	0.7513	75.13%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4096	P04637	Cellular tumor antigen p53	25.1 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	93.81%	83.82%
CHEMBL2581	P07339	Cathepsin D	87.86%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.42%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.35%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.63%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.40%	100.00%

Plants that contains it

• Aloe africana
• Aloe ferox
• Aloe spicata
• Aloe vera
• Pogostemon cablin
• Prunus mume
• Sinomenium acutum

Cross-Links

• PubChem: 19789253
• NPASS: NPC76217
• ChEMBL: CHEMBL1200559