[(2S)-1-amino-3-(1H-imidazol-3-ium-5-yl)-1-oxopropan-2-yl]azanium

Details

• Internal ID: 0c90ad48-4b72-4097-b0e1-9dc64cb2ca00
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Histidine and derivatives
• IUPAC Name: [(2S)-1-amino-3-(1H-imidazol-3-ium-5-yl)-1-oxopropan-2-yl]azanium
• SMILES (Canonical): C1=C(NC=[NH+]1)CC(C(=O)N)[NH3+]
• SMILES (Isomeric): C1=C(NC=[NH+]1)C[C@@H](C(=O)N)[NH3+]
• InChI: InChI=1S/C6H10N4O/c7-5(6(8)11)1-4-2-9-3-10-4/h2-3,5H,1,7H2,(H2,8,11)(H,9,10)/p+2/t5-/m0/s1
• InChI Key: UMMQVDUMUMBTAV-YFKPBYRVSA-P
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂N₄O+₂
• Molecular Weight: 156.19 g/mol
• Exact Mass: 156.10111102 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -2.53
• H-Bond Acceptor: 1
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9417	94.17%
Caco-2	-	0.5240	52.40%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Nucleus	0.5456	54.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9379	93.79%
OATP1B3 inhibitior	+	0.9461	94.61%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8252	82.52%
P-glycoprotein inhibitior	-	0.9946	99.46%
P-glycoprotein substrate	-	0.7626	76.26%
CYP3A4 substrate	-	0.6406	64.06%
CYP2C9 substrate	-	0.8003	80.03%
CYP2D6 substrate	-	0.7934	79.34%
CYP3A4 inhibition	-	0.6238	62.38%
CYP2C9 inhibition	-	0.8804	88.04%
CYP2C19 inhibition	-	0.9020	90.20%
CYP2D6 inhibition	-	0.7966	79.66%
CYP1A2 inhibition	-	0.8845	88.45%
CYP2C8 inhibition	-	0.9517	95.17%
CYP inhibitory promiscuity	-	0.8080	80.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6322	63.22%
Eye corrosion	-	0.9812	98.12%
Eye irritation	-	0.9660	96.60%
Skin irritation	-	0.7619	76.19%
Skin corrosion	-	0.9126	91.26%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7423	74.23%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5907	59.07%
skin sensitisation	-	0.9122	91.22%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7597	75.97%
Acute Oral Toxicity (c)	III	0.6651	66.51%
Estrogen receptor binding	-	0.8949	89.49%
Androgen receptor binding	-	0.8029	80.29%
Thyroid receptor binding	-	0.7810	78.10%
Glucocorticoid receptor binding	-	0.7953	79.53%
Aromatase binding	-	0.5601	56.01%
PPAR gamma	-	0.8356	83.56%
Honey bee toxicity	-	0.9049	90.49%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5038	50.38%
Fish aquatic toxicity	-	0.9753	97.53%

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	95.74%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	88.69%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.59%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.82%	94.45%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	85.94%	83.10%
CHEMBL2581	P07339	Cathepsin D	82.08%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.04%	99.17%

Plants that contains it

• Benincasa hispida
• Fagopyrum esculentum
• Ficus simplicissima

Cross-Links

• PubChem: 49786167
• NPASS: NPC188563