3-Hydroxybutyric 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	bf1ba211-32e3-4288-bf0d-34d8ba8ffd6f
Taxonomy	Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives
IUPAC Name	3-hydroxybutanoic acid
SMILES (Canonical)	CC(CC(=O)O)O
SMILES (Isomeric)	CC(CC(=O)O)O
InChI	InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)
InChI Key	WHBMMWSBFZVSSR-UHFFFAOYSA-N
Popularity	7,836 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄H₈O₃
Molecular Weight	104.10 g/mol
Exact Mass	104.047344113 g/mol
Topological Polar Surface Area (TPSA)	57.50 Å²
XlogP	-0.50
Atomic LogP (AlogP)	-0.16
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	2

Synonyms

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3-hydroxybutanoic acid

300-85-6

Butanoic acid, 3-hydroxy-

beta-Hydroxybutyric acid

3 HBA

3-Hydroxybuttersaeure

DL-beta-Hydroxybutyric acid

beta-Hydroxybuttersaeure

beta-Hydroxy-n-butyric acid

3-hydroxy-butanoic acid

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	+	0.9318	93.18%
Caco-2	+	0.5733	57.33%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7123	71.23%
OATP2B1 inhibitior	-	0.8653	86.53%
OATP1B1 inhibitior	+	0.9645	96.45%
OATP1B3 inhibitior	+	0.9604	96.04%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9577	95.77%
P-glycoprotein inhibitior	-	0.9824	98.24%
P-glycoprotein substrate	-	0.9832	98.32%
CYP3A4 substrate	-	0.7842	78.42%
CYP2C9 substrate	-	0.5774	57.74%
CYP2D6 substrate	-	0.8588	85.88%
CYP3A4 inhibition	-	0.9391	93.91%
CYP2C9 inhibition	-	0.9485	94.85%
CYP2C19 inhibition	-	0.9324	93.24%
CYP2D6 inhibition	-	0.9593	95.93%
CYP1A2 inhibition	-	0.9100	91.00%
CYP2C8 inhibition	-	0.9980	99.80%
CYP inhibitory promiscuity	-	0.9705	97.05%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6120	61.20%
Carcinogenicity (trinary)	Non-required	0.7425	74.25%
Eye corrosion	+	0.8439	84.39%
Eye irritation	+	0.9841	98.41%
Skin irritation	+	0.7166	71.66%
Skin corrosion	+	0.9671	96.71%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8303	83.03%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.9083	90.83%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7730	77.30%
Estrogen receptor binding	-	0.9601	96.01%
Androgen receptor binding	-	0.9087	90.87%
Thyroid receptor binding	-	0.8732	87.32%
Glucocorticoid receptor binding	-	0.9318	93.18%
Aromatase binding	-	0.9183	91.83%
PPAR gamma	-	0.8820	88.20%
Honey bee toxicity	-	0.9793	97.93%
Biodegradation	+	0.9000	90.00%
Crustacea aquatic toxicity	-	0.9600	96.00%
Fish aquatic toxicity	-	0.7985	79.85%

Targets

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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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.22%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.38%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.90%	85.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.30%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.71%	99.17%

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.