DL-valine

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	239fdd91-6861-4c52-a19f-142d4052cb7c
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Valine and derivatives
IUPAC Name	2-amino-3-methylbutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
InChI Key	KZSNJWFQEVHDMF-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₅H₁₁NO₂
Molecular Weight	117.15 g/mol
Exact Mass	117.078978594 g/mol
Topological Polar Surface Area (TPSA)	63.30 Å²
XlogP	-2.30
Atomic LogP (AlogP)	0.05
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	2

Synonyms

Top

516-06-3

2-Amino-3-methylbutanoic acid

Valine, DL-

FEMA No. 3444

D,L-VALINE

NSC 9755

CCRIS 8604

4CA13A832H

NSC-9755

EINECS 208-220-0

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	+	0.9919	99.19%
Caco-2	-	0.8916	89.16%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Lysosomes	0.6892	68.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9746	97.46%
OATP1B3 inhibitior	+	0.9570	95.70%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9364	93.64%
P-glycoprotein inhibitior	-	0.9857	98.57%
P-glycoprotein substrate	-	0.9863	98.63%
CYP3A4 substrate	-	0.8180	81.80%
CYP2C9 substrate	+	0.6395	63.95%
CYP2D6 substrate	-	0.8289	82.89%
CYP3A4 inhibition	-	0.9359	93.59%
CYP2C9 inhibition	-	0.9523	95.23%
CYP2C19 inhibition	-	0.9722	97.22%
CYP2D6 inhibition	-	0.9583	95.83%
CYP1A2 inhibition	-	0.8276	82.76%
CYP2C8 inhibition	-	0.9980	99.80%
CYP inhibitory promiscuity	-	0.9916	99.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5026	50.26%
Carcinogenicity (trinary)	Non-required	0.7106	71.06%
Eye corrosion	-	0.8813	88.13%
Eye irritation	+	0.8492	84.92%
Skin irritation	-	0.6445	64.45%
Skin corrosion	-	0.5618	56.18%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8415	84.15%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	-	0.9771	97.71%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6013	60.13%
Estrogen receptor binding	-	0.9292	92.92%
Androgen receptor binding	-	0.8880	88.80%
Thyroid receptor binding	-	0.8801	88.01%
Glucocorticoid receptor binding	-	0.8731	87.31%
Aromatase binding	-	0.9063	90.63%
PPAR gamma	-	0.9067	90.67%
Honey bee toxicity	-	0.9727	97.27%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.9800	98.00%
Fish aquatic toxicity	-	0.8266	82.66%

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
CHEMBL4040	P28482	MAP kinase ERK2	97.92%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.58%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.96%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.30%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.00%	96.47%

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.