[(1S)-5-amino-1-carboxypentyl]azanium

Details

• Internal ID: adbd9724-29f3-4b70-9c4b-c5a27234bd76
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
• IUPAC Name: [(1S)-5-amino-1-carboxypentyl]azanium
• SMILES (Canonical): C(CCN)CC(C(=O)O)[NH3+]
• SMILES (Isomeric): C(CCN)C[C@@H](C(=O)O)[NH3+]
• InChI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1
• InChI Key: KDXKERNSBIXSRK-YFKPBYRVSA-O
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₅N₂O₂+
• Molecular Weight: 147.20 g/mol
• Exact Mass: 147.113352725 g/mol
• Topological Polar Surface Area (TPSA): 91.00 Ų
• XlogP: -3.00
• Atomic LogP (AlogP): -1.19
• H-Bond Acceptor: 2
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8160	81.60%
Caco-2	-	0.9010	90.10%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.6242	62.42%
OATP2B1 inhibitior	-	0.8467	84.67%
OATP1B1 inhibitior	+	0.9673	96.73%
OATP1B3 inhibitior	+	0.9496	94.96%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9266	92.66%
P-glycoprotein inhibitior	-	0.9870	98.70%
P-glycoprotein substrate	-	0.8952	89.52%
CYP3A4 substrate	-	0.7270	72.70%
CYP2C9 substrate	+	0.5939	59.39%
CYP2D6 substrate	-	0.8050	80.50%
CYP3A4 inhibition	-	0.9513	95.13%
CYP2C9 inhibition	-	0.9554	95.54%
CYP2C19 inhibition	-	0.9562	95.62%
CYP2D6 inhibition	-	0.9685	96.85%
CYP1A2 inhibition	-	0.9317	93.17%
CYP2C8 inhibition	-	0.9874	98.74%
CYP inhibitory promiscuity	-	0.9922	99.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.6381	63.81%
Eye corrosion	-	0.9462	94.62%
Eye irritation	-	0.6465	64.65%
Skin irritation	-	0.7107	71.07%
Skin corrosion	-	0.5866	58.66%
Ames mutagenesis	-	0.6154	61.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7514	75.14%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.9169	91.69%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.6930	69.30%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6825	68.25%
Acute Oral Toxicity (c)	III	0.4656	46.56%
Estrogen receptor binding	-	0.9116	91.16%
Androgen receptor binding	-	0.7722	77.22%
Thyroid receptor binding	-	0.8534	85.34%
Glucocorticoid receptor binding	-	0.7479	74.79%
Aromatase binding	-	0.9028	90.28%
PPAR gamma	-	0.7372	73.72%
Honey bee toxicity	-	0.9653	96.53%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	-	0.9276	92.76%

Targets

Proven Targets:

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	95.11%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.05%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.33%	99.17%
CHEMBL2973	O75116	Rho-associated protein kinase 2	89.30%	96.73%
CHEMBL4581	P52732	Kinesin-like protein 1	85.90%	93.18%
CHEMBL1255126	O15151	Protein Mdm4	84.79%	90.20%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.59%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.16%	91.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.35%	100.00%

Plants that contains it

• Allium sativum
• Brassica juncea
• Ginkgo biloba
• Morus alba
• Morus indica
• Sinapis alba

Cross-Links

• PubChem: 24848423
• NPASS: NPC112889