(2R,3R)-Butanediol

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	bdc9c91b-423e-46f7-9af8-4d692102bd9b
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Polyols > 1,2-diols
IUPAC Name	(2R,3R)-butane-2,3-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1
InChI Key	OWBTYPJTUOEWEK-QWWZWVQMSA-N
Popularity	192 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄H₁₀O₂
Molecular Weight	90.12 g/mol
Exact Mass	90.068079557 g/mol
Topological Polar Surface Area (TPSA)	40.50 Å²
XlogP	-0.90
Atomic LogP (AlogP)	-0.25
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	1

Synonyms

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24347-58-8

(R,R)-Butane-2,3-diol

2,3-Butanediol, (-)-

(R,R)-2,3-Butylene glycol

(R,R)-(-)-Butane-2,3-diol

(2r,3r)-butanediol

OR02B2286A

CHEBI:16982

2,3-Butanediol, [R-(R*,R*)]-

2,3-BUTANEDIOL, (R-(R*,R*))-

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	+	0.9712	97.12%
Caco-2	-	0.7400	74.00%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6166	61.66%
OATP2B1 inhibitior	-	0.8657	86.57%
OATP1B1 inhibitior	+	0.9698	96.98%
OATP1B3 inhibitior	+	0.9641	96.41%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9365	93.65%
P-glycoprotein inhibitior	-	0.9855	98.55%
P-glycoprotein substrate	-	0.9926	99.26%
CYP3A4 substrate	-	0.8490	84.90%
CYP2C9 substrate	-	0.8165	81.65%
CYP2D6 substrate	-	0.7429	74.29%
CYP3A4 inhibition	-	0.9487	94.87%
CYP2C9 inhibition	-	0.8508	85.08%
CYP2C19 inhibition	-	0.9218	92.18%
CYP2D6 inhibition	-	0.9468	94.68%
CYP1A2 inhibition	-	0.9037	90.37%
CYP2C8 inhibition	-	0.9990	99.90%
CYP inhibitory promiscuity	-	0.9380	93.80%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	+	0.5783	57.83%
Carcinogenicity (trinary)	Non-required	0.6890	68.90%
Eye corrosion	+	0.9372	93.72%
Eye irritation	+	0.8689	86.89%
Skin irritation	+	0.7682	76.82%
Skin corrosion	+	0.6480	64.80%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7850	78.50%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.6874	68.74%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	-	0.7889	78.89%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.5775	57.75%
Acute Oral Toxicity (c)	III	0.7194	71.94%
Estrogen receptor binding	-	0.9404	94.04%
Androgen receptor binding	-	0.9196	91.96%
Thyroid receptor binding	-	0.8177	81.77%
Glucocorticoid receptor binding	-	0.8992	89.92%
Aromatase binding	-	0.8892	88.92%
PPAR gamma	-	0.8812	88.12%
Honey bee toxicity	-	0.9306	93.06%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	-	0.9018	90.18%

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	86.26%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.36%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.10%	85.14%

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.

Pseudocydonia sinensis

Schisandra chinensis