Alanine

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	51c0e8c5-77ff-4cb8-8153-7f741d28da74
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alanine and derivatives
IUPAC Name	(2S)-2-aminopropanoic acid
SMILES (Canonical)	CC(C(=O)O)N
SMILES (Isomeric)	C[C@@H](C(=O)O)N
InChI	InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
InChI Key	QNAYBMKLOCPYGJ-REOHCLBHSA-N
Popularity	72,697 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₃H₇NO₂
Molecular Weight	89.09 g/mol
Exact Mass	89.047678466 g/mol
Topological Polar Surface Area (TPSA)	63.30 Å²
XlogP	-3.00
Atomic LogP (AlogP)	-0.58
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	1

Synonyms

Top

alanine

56-41-7

(S)-Alanine

L-alpha-alanine

(S)-2-Aminopropanoic acid

(2S)-2-Aminopropanoic acid

L-2-Aminopropionic acid

H-Ala-OH

L-(+)-Alanine

L-2-Aminopropanoic acid

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	+	0.9920	99.20%
Caco-2	-	0.9372	93.72%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.6664	66.64%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.9589	95.89%
OATP1B3 inhibitior	+	0.9610	96.10%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9435	94.35%
P-glycoprotein inhibitior	-	0.9906	99.06%
P-glycoprotein substrate	-	0.9934	99.34%
CYP3A4 substrate	-	0.8603	86.03%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8240	82.40%
CYP3A4 inhibition	-	0.9384	93.84%
CYP2C9 inhibition	-	0.9645	96.45%
CYP2C19 inhibition	-	0.9797	97.97%
CYP2D6 inhibition	-	0.9748	97.48%
CYP1A2 inhibition	-	0.9460	94.60%
CYP2C8 inhibition	-	0.9987	99.87%
CYP inhibitory promiscuity	-	0.9938	99.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5174	51.74%
Carcinogenicity (trinary)	Non-required	0.6749	67.49%
Eye corrosion	-	0.9084	90.84%
Eye irritation	+	0.6882	68.82%
Skin irritation	-	0.5957	59.57%
Skin corrosion	+	0.5581	55.81%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8751	87.51%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.8125	81.25%
skin sensitisation	-	0.9803	98.03%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.5941	59.41%
Acute Oral Toxicity (c)	III	0.5360	53.60%
Estrogen receptor binding	-	0.9583	95.83%
Androgen receptor binding	-	0.9477	94.77%
Thyroid receptor binding	-	0.8888	88.88%
Glucocorticoid receptor binding	-	0.9186	91.86%
Aromatase binding	-	0.8980	89.80%
PPAR gamma	-	0.8884	88.84%
Honey bee toxicity	-	0.9804	98.04%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.9800	98.00%
Fish aquatic toxicity	-	0.9043	90.43%

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	95.48%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.12%	96.09%
CHEMBL2581	P07339	Cathepsin D	82.45%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.92%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.29%	93.56%

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.

Byrsonima crassifolia

Cajanus cajan

Cannabis sativa