Valine

Details

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Internal ID cec5c19e-78ee-4d07-a394-a4bddeb4f04a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Valine and derivatives
IUPAC Name (2S)-2-amino-3-methylbutanoic acid
SMILES (Canonical) CC(C)C(C(=O)O)N
SMILES (Isomeric) CC(C)[C@@H](C(=O)O)N
InChI InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
InChI Key KZSNJWFQEVHDMF-BYPYZUCNSA-N
Popularity 51,884 references in papers

Physical and Chemical Properties

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

Synonyms

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valine
72-18-4
(S)-Valine
H-Val-OH
(S)-2-Amino-3-methylbutanoic acid
(2S)-2-amino-3-methylbutanoic acid
2-Amino-3-methylbutyric acid
(S)-2-Amino-3-methylbutyric acid
L-alpha-Amino-beta-methylbutyric acid
L-valin
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Valine

3D Structure

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ADMET Properties (via admetSAR 2)

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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

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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
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%

Cross-Links

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PubChem 6287
NPASS NPC126925
LOTUS LTS0231703
wikiData Q483752